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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide

C55H64ClN9O6S — CID 126671786

About 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide

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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide (PubChem CID 126671786) has the molecular formula C55H64ClN9O6S and a molecular weight of 1014.69 g/mol. Its IUPAC name is 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide.

Molecular Properties

• Compound Name: 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide
• PubChem CID: 126671786
• Molecular Formula: C55H64ClN9O6S
• Molecular Weight: 1014.69 g/mol
• Exact Mass: 1013.44
• IUPAC Name: 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide
• SMILES: Cc1ncoc1-c1ccc([C@H](C)NC(C)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccc(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H64ClN9O6S/c1-29-33(5)72-54-48(29)49(37-16-18-39(56)19-17-37)60-44(52-63-62-34(6)65(52)54)26-47(68)59-40-23-43(24-40)71-42-20-10-35(11-21-42)22-46(67)61-51(55(7,8)9)53(69)64-27-41(66)25-45(64)31(3)58-30(2)36-12-14-38(15-13-36)50-32(4)57-28-70-50/h10-21,28,30-31,40-41,43-45,51,58,66H,22-27H2,1-9H3,(H,59,68)(H,61,67)/t30-,31?,40?,41+,43?,44-,45?,51+/m0/s1
• InChIKey: KSWSUMKLIGUOOR-RFENIALRSA-N
• XLogP: 8.65
• TPSA: 189.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.69
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide?

The IUPAC name of 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide (CID 126671786) is 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide.

What is the SMILES notation for 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide?

The canonical SMILES for 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide is Cc1ncoc1-c1ccc([C@H](C)NC(C)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccc(OC3CC(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)C3)cc2)C(C)(C)C)cc1.

What is the InChIKey of 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide?

The InChIKey is KSWSUMKLIGUOOR-RFENIALRSA-N. The full InChI is InChI=1S/C55H64ClN9O6S/c1-29-33(5)72-54-48(29)49(37-16-18-39(56)19-17-37)60-44(52-63-62-34(6)65(52)54)26-47(68)59-40-23-43(24-40)71-42-20-10-35(11-21-42)22-46(67)61-51(55(7,8)9)53(69)64-27-41(66)25-45(64)31(3)58-30(2)36-12-14-38(15-13-36)50-32(4)57-28-70-50/h10-21,28,30-31,40-41,43-45,51,58,66H,22-27H2,1-9H3,(H,59,68)(H,61,67)/t30-,31?,40?,41+,43?,44-,45?,51+/m0/s1.

What are the key properties of 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide?

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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide has a molecular weight of 1014.69 g/mol, XLogP of 8.65, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-[3-[4-[2-[[(2S)-1-[(4R)-4-hydroxy-2-[1-[[(1S)-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenoxy]cyclobutyl]acetamide is sourced from PubChem (CID 126671786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).