[(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate

C59H67ClN10O8S2 — CID 126655072

About [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate

[(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate (PubChem CID 126655072) has the molecular formula C59H67ClN10O8S2 and a molecular weight of 1143.83 g/mol. Its IUPAC name is [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate.

Molecular Properties

• Compound Name: [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate
• PubChem CID: 126655072
• Molecular Formula: C59H67ClN10O8S2
• Molecular Weight: 1143.83 g/mol
• Exact Mass: 1142.43
• IUPAC Name: [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CC(OC(=O)CCCN)CN2C(=O)[C@@H](NC(=O)c2cc3cc(OC4CC(NC(=O)CC5N=C(C6=CCC(Cl)C=C6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)ccc3o2)C(C)(C)C)cc1
• InChI: InChI=1S/C59H67ClN10O8S2/c1-30-33(4)80-58-50(30)51(36-15-17-39(60)18-16-36)65-44(54-68-67-34(5)70(54)58)27-48(71)64-40-24-42(25-40)76-41-19-20-46-38(22-41)23-47(78-46)56(74)66-53(59(6,7)8)57(75)69-28-43(77-49(72)10-9-21-61)26-45(69)55(73)63-31(2)35-11-13-37(14-12-35)52-32(3)62-29-79-52/h11-17,19-20,22-23,29,31,39-40,42-45,53H,9-10,18,21,24-28,61H2,1-8H3,(H,63,73)(H,64,71)(H,66,74)/t31-,39?,40?,42?,43?,44?,45-,53+/m0/s1
• InChIKey: HJTHGCMJMSAXEK-JYJWOJLZSA-N
• XLogP: 9.16
• TPSA: 238.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.83
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate?

The IUPAC name of [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate (CID 126655072) is [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate.

What is the SMILES notation for [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate?

The canonical SMILES for [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CC(OC(=O)CCCN)CN2C(=O)[C@@H](NC(=O)c2cc3cc(OC4CC(NC(=O)CC5N=C(C6=CCC(Cl)C=C6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)ccc3o2)C(C)(C)C)cc1.

What is the InChIKey of [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate?

The InChIKey is HJTHGCMJMSAXEK-JYJWOJLZSA-N. The full InChI is InChI=1S/C59H67ClN10O8S2/c1-30-33(4)80-58-50(30)51(36-15-17-39(60)18-16-36)65-44(54-68-67-34(5)70(54)58)27-48(71)64-40-24-42(25-40)76-41-19-20-46-38(22-41)23-47(78-46)56(74)66-53(59(6,7)8)57(75)69-28-43(77-49(72)10-9-21-61)26-45(69)55(73)63-31(2)35-11-13-37(14-12-35)52-32(3)62-29-79-52/h11-17,19-20,22-23,29,31,39-40,42-45,53H,9-10,18,21,24-28,61H2,1-8H3,(H,63,73)(H,64,71)(H,66,74)/t31-,39?,40?,42?,43?,44?,45-,53+/m0/s1.

What are the key properties of [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate?

[(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate has a molecular weight of 1143.83 g/mol, XLogP of 9.16, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-1-[(2S)-2-[[5-[3-[[2-[7-(4-chlorocyclohexa-1,5-dien-1-yl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]cyclobutyl]oxy-1-benzofuran-2-carbonyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] 4-aminobutanoate is sourced from PubChem (CID 126655072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).