China (Mainland)
Anatibant CAS NO.209733-45-9
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Keywords
- 209733-45-9
- 209733-45-9
- LF 16-0687
Quick Details
- ProName: Anatibant
- CasNo: 209733-45-9
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- Purity: 99
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Superiority
The Anatibant with cas registry number of 209733-45-9, has the systematic name of N-(3-{[(4-carbamimidoylphenyl)carbonyl]amino}propyl)-1-[(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}phenyl)sulfonyl]prolinamide. And its IUPAC name is (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.
Physical properties about this chemical are: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 3.63; (6)ACD/BCF (pH 7.4): 4.13; (7)ACD/KOC (pH 5.5): 23.05; (8)ACD/KOC (pH 7.4): 26.18; (9)#H bond acceptors: 11; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 124.1 Å2; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 185.12 cm3; (15)Molar Volume: 492.6 cm3; (16)Polarizability: 73.39×10-24cm3; (17)Surface Tension: 57.2 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCCCNC(=O)c1ccc(C(=[N@H])N)cc1)C5N(S(=O)(=O)c2ccc(Cl)c(c2Cl)COc4c3nc(cc(c3ccc4)C)C)CCC5;
(2)InChI: InChI=1/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44);
(3)InChIKey: XUHBBTKJWIBQMY-UHFFFAOYAM;
(4)Std. InChI: InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44);
(5)Std. InChIKey: XUHBBTKJWIBQMY-UHFFFAOYSA-N
Details
The Anatibant with cas registry number of 209733-45-9, has the systematic name of N-(3-{[(4-carbamimidoylphenyl)carbonyl]amino}propyl)-1-[(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}phenyl)sulfonyl]prolinamide. And its IUPAC name is (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.
Physical properties about this chemical are: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 3.63; (6)ACD/BCF (pH 7.4): 4.13; (7)ACD/KOC (pH 5.5): 23.05; (8)ACD/KOC (pH 7.4): 26.18; (9)#H bond acceptors: 11; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 124.1 Å2; (13)Index of Refraction: 1.675; (14)Molar Refractivity: 185.12 cm3; (15)Molar Volume: 492.6 cm3; (16)Polarizability: 73.39×10-24cm3; (17)Surface Tension: 57.2 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCCCNC(=O)c1ccc(C(=[N@H])N)cc1)C5N(S(=O)(=O)c2ccc(Cl)c(c2Cl)COc4c3nc(cc(c3ccc4)C)C)CCC5;
(2)InChI: InChI=1/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44);
(3)InChIKey: XUHBBTKJWIBQMY-UHFFFAOYAM;
(4)Std. InChI: InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44);
(5)Std. InChIKey: XUHBBTKJWIBQMY-UHFFFAOYSA-N