3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C42H40Cl2N8O8S2 — CID 146312635

About 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146312635) has the molecular formula C42H40Cl2N8O8S2 and a molecular weight of 919.87 g/mol. Its IUPAC name is 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 146312635
• Molecular Formula: C42H40Cl2N8O8S2
• Molecular Weight: 919.87 g/mol
• Exact Mass: 918.18
• IUPAC Name: 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)[C@H]3CCCC3S(=O)(=O)NCc3cc(C(CC(=O)O)c4cc(OC)c5c(c4)nnn5C)ccc3Cl)c2C)-n2cnnc21
• InChI: InChI=1S/C42H40Cl2N8O8S2/c1-21-36-37(22-8-11-26(43)12-9-22)47-31(18-35(55)60-4)41-49-45-20-52(41)42(36)61-40(21)39(56)27-6-5-7-33(27)62(57,58)46-19-25-14-23(10-13-29(25)44)28(17-34(53)54)24-15-30-38(32(16-24)59-3)51(2)50-48-30/h8-16,20,27-28,31,33,46H,5-7,17-19H2,1-4H3,(H,53,54)/t27-,28?,31-,33?/m0/s1
• InChIKey: WULIEGBDJQZSJU-VBHWHKPESA-N
• XLogP: 6.77
• TPSA: 209.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.87
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 146312635) is 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)[C@H]3CCCC3S(=O)(=O)NCc3cc(C(CC(=O)O)c4cc(OC)c5c(c4)nnn5C)ccc3Cl)c2C)-n2cnnc21.

What is the InChIKey of 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

The InChIKey is WULIEGBDJQZSJU-VBHWHKPESA-N. The full InChI is InChI=1S/C42H40Cl2N8O8S2/c1-21-36-37(22-8-11-26(43)12-9-22)47-31(18-35(55)60-4)41-49-45-20-52(41)42(36)61-40(21)39(56)27-6-5-7-33(27)62(57,58)46-19-25-14-23(10-13-29(25)44)28(17-34(53)54)24-15-30-38(32(16-24)59-3)51(2)50-48-30/h8-16,20,27-28,31,33,46H,5-7,17-19H2,1-4H3,(H,53,54)/t27-,28?,31-,33?/m0/s1.

What are the key properties of 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?

3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 919.87 g/mol, XLogP of 6.77, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[[[(2R)-2-[(9S)-7-(4-chlorophenyl)-9-(2-methoxy-2-oxoethyl)-5-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-4-carbonyl]cyclopentyl]sulfonylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146312635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).