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Anatibant

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Name

Anatibant

EINECS N/A
CAS No. 209733-45-9 Density 1.44g/cm3
PSA 175.95000 LogP 7.71140
Solubility N/A Melting Point N/A
Formula C34H36Cl2N6O5S Boiling Point N/A
Molecular Weight 711.669 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 209733-45-9 (Anatibant) Hazard Symbols N/A
Synonyms

Anatibant;LF 16-0687;

Article Data 1

Anatibant Specification

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

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