[(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate

C60H67ClN10O8S2 — CID 155109392

About [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate

[(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate (PubChem CID 155109392) has the molecular formula C60H67ClN10O8S2 and a molecular weight of 1155.84 g/mol. Its IUPAC name is [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate
• PubChem CID: 155109392
• Molecular Formula: C60H67ClN10O8S2
• Molecular Weight: 1155.84 g/mol
• Exact Mass: 1154.43
• IUPAC Name: [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)[C@@H](N)C(C)C)CN2C(=O)C(NC(=O)c2cc3cc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)ccc3o2)C(C)(C)C)cc1
• InChI: InChI=1S/C60H67ClN10O8S2/c1-29(2)50(62)59(76)78-43-25-45(55(73)64-31(4)35-11-13-37(14-12-35)52-32(5)63-28-80-52)70(27-43)57(75)53(60(8,9)10)67-56(74)47-22-38-21-41(19-20-46(38)79-47)77-42-23-40(24-42)65-48(72)26-44-54-69-68-34(7)71(54)58-49(30(3)33(6)81-58)51(66-44)36-15-17-39(61)18-16-36/h11-22,28-29,31,40,42-45,50,53H,23-27,62H2,1-10H3,(H,64,73)(H,65,72)(H,67,74)/t31-,40?,42?,43+,44-,45-,50-,53?/m0/s1
• InChIKey: MKLJDYHONXTCGB-MIBLRMCQSA-N
• XLogP: 9.61
• TPSA: 238.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.84
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate (CID 155109392) is [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)[C@@H](N)C(C)C)CN2C(=O)C(NC(=O)c2cc3cc(OC4CC(NC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)C4)ccc3o2)C(C)(C)C)cc1.

What is the InChIKey of [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate?

The InChIKey is MKLJDYHONXTCGB-MIBLRMCQSA-N. The full InChI is InChI=1S/C60H67ClN10O8S2/c1-29(2)50(62)59(76)78-43-25-45(55(73)64-31(4)35-11-13-37(14-12-35)52-32(5)63-28-80-52)70(27-43)57(75)53(60(8,9)10)67-56(74)47-22-38-21-41(19-20-46(38)79-47)77-42-23-40(24-42)65-48(72)26-44-54-69-68-34(7)71(54)58-49(30(3)33(6)81-58)51(66-44)36-15-17-39(61)18-16-36/h11-22,28-29,31,40,42-45,50,53H,23-27,62H2,1-10H3,(H,64,73)(H,65,72)(H,67,74)/t31-,40?,42?,43+,44-,45-,50-,53?/m0/s1.

What are the key properties of [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate?

[(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate has a molecular weight of 1155.84 g/mol, XLogP of 9.61, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[2-[[5-[3-[[2-[(9S)-7-(4-chlorophenyl)-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] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 155109392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).