3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

C50H48Cl2N8O8S2 — CID 146312568

IUPAC3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)C3CCCC(c4ccc(S(=O)(=O)N(C)Cc5cc(C(CC(=O)O)c6cc(OC)c7c(c6)nnn7C)ccc5Cl)cc4)C3)c2C)-n2cnnc21
InChIInChI=1S/C50H48Cl2N8O8S2/c1-27-44-45(29-9-14-35(51)15-10-29)54-40(24-43(63)68-5)49-56-53-26-60(49)50(44)69-48(27)47(64)32-8-6-7-30(19-32)28-11-16-36(17-12-28)70(65,66)58(2)25-34-20-31(13-18-38(34)52)37(23-42(61)62)33-21-39-46(41(22-33)67-4)59(3)57-55-39/h9-18,20-22,26,30,32,37,40H,6-8,19,23-25H2,1-5H3,(H,61,62)/t30?,32?,37?,40-/m0/s1
InChIKeyYHCAYOOLTFRLTE-ROGJCMMISA-N
MW1024.02 g/mol
LogP9.27
Rot. Bonds15

About 3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid

3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146312568) has the molecular formula C50H48Cl2N8O8S2 and a molecular weight of 1024.02 g/mol. Its IUPAC name is 3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID146312568
Molecular FormulaC50H48Cl2N8O8S2
Molecular Weight1024.02 g/mol
Exact Mass1022.24
IUPAC Name3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
SMILESCOC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)C3CCCC(c4ccc(S(=O)(=O)N(C)Cc5cc(C(CC(=O)O)c6cc(OC)c7c(c6)nnn7C)ccc5Cl)cc4)C3)c2C)-n2cnnc21
InChIInChI=1S/C50H48Cl2N8O8S2/c1-27-44-45(29-9-14-35(51)15-10-29)54-40(24-43(63)68-5)49-56-53-26-60(49)50(44)69-48(27)47(64)32-8-6-7-30(19-32)28-11-16-36(17-12-28)70(65,66)58(2)25-34-20-31(13-18-38(34)52)37(23-42(61)62)33-21-39-46(41(22-33)67-4)59(3)57-55-39/h9-18,20-22,26,30,32,37,40H,6-8,19,23-25H2,1-5H3,(H,61,62)/t30?,32?,37?,40-/m0/s1
InChIKeyYHCAYOOLTFRLTE-ROGJCMMISA-N
XLogP9.27
TPSA201.06 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.02
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 146312568) is 3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]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)C3CCCC(c4ccc(S(=O)(=O)N(C)Cc5cc(C(CC(=O)O)c6cc(OC)c7c(c6)nnn7C)ccc5Cl)cc4)C3)c2C)-n2cnnc21.
What is the InChIKey of 3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is YHCAYOOLTFRLTE-ROGJCMMISA-N. The full InChI is InChI=1S/C50H48Cl2N8O8S2/c1-27-44-45(29-9-14-35(51)15-10-29)54-40(24-43(63)68-5)49-56-53-26-60(49)50(44)69-48(27)47(64)32-8-6-7-30(19-32)28-11-16-36(17-12-28)70(65,66)58(2)25-34-20-31(13-18-38(34)52)37(23-42(61)62)33-21-39-46(41(22-33)67-4)59(3)57-55-39/h9-18,20-22,26,30,32,37,40H,6-8,19,23-25H2,1-5H3,(H,61,62)/t30?,32?,37?,40-/m0/s1.
What are the key properties of 3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 1024.02 g/mol, XLogP of 9.27, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[[[4-[3-[(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]cyclohexyl]phenyl]sulfonyl-methylamino]methyl]phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146312568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).