benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate

C77H99N9O9S3 — CID 166912865

About benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate

benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate (PubChem CID 166912865) has the molecular formula C77H99N9O9S3 and a molecular weight of 1390.89 g/mol. Its IUPAC name is benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate
• PubChem CID: 166912865
• Molecular Formula: C77H99N9O9S3
• Molecular Weight: 1390.89 g/mol
• Exact Mass: 1389.67
• IUPAC Name: benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate
• SMILES: COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(C5CCCC(C6(C(=O)OCc7ccccc7)CCCCC([C@H](C(=O)N7C[C@H](O)CC7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)(C)C)CCC6)CCC5)CC4)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
• InChI: InChI=1S/C77H99N9O9S3/c1-50-43-65(94-8)63(72(91)85-41-35-82(36-42-85)53(4)87)45-66(50)97-67-46-78-75(98-67)81-70(89)58-29-31-61(32-30-58)84-39-37-83(38-40-84)60-23-14-21-59(22-15-24-60)77(74(93)95-48-54-17-10-9-11-18-54)33-13-12-19-56(20-16-34-77)68(76(5,6)7)73(92)86-47-62(88)44-64(86)71(90)80-51(2)55-25-27-57(28-26-55)69-52(3)79-49-96-69/h9-11,17-18,25-32,43,45-46,49,51,56,59-60,62,64,68,88H,12-16,19-24,33-42,44,47-48H2,1-8H3,(H,80,90)(H,78,81,89)/t51-,56?,59?,60?,62+,64?,68+,77?/m0/s1
• InChIKey: YVGLTSLAEZRXMM-UDAKBCFWSA-N
• XLogP: 13.65
• TPSA: 207.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.89
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate?

The IUPAC name of benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate (CID 166912865) is benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate.

What is the SMILES notation for benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate?

The canonical SMILES for benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate is COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(N4CCN(C5CCCC(C6(C(=O)OCc7ccccc7)CCCCC([C@H](C(=O)N7C[C@H](O)CC7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)(C)C)CCC6)CCC5)CC4)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1.

What is the InChIKey of benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate?

The InChIKey is YVGLTSLAEZRXMM-UDAKBCFWSA-N. The full InChI is InChI=1S/C77H99N9O9S3/c1-50-43-65(94-8)63(72(91)85-41-35-82(36-42-85)53(4)87)45-66(50)97-67-46-78-75(98-67)81-70(89)58-29-31-61(32-30-58)84-39-37-83(38-40-84)60-23-14-21-59(22-15-24-60)77(74(93)95-48-54-17-10-9-11-18-54)33-13-12-19-56(20-16-34-77)68(76(5,6)7)73(92)86-47-62(88)44-64(86)71(90)80-51(2)55-25-27-57(28-26-55)69-52(3)79-49-96-69/h9-11,17-18,25-32,43,45-46,49,51,56,59-60,62,64,68,88H,12-16,19-24,33-42,44,47-48H2,1-8H3,(H,80,90)(H,78,81,89)/t51-,56?,59?,60?,62+,64?,68+,77?/m0/s1.

What are the key properties of benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate?

benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate has a molecular weight of 1390.89 g/mol, XLogP of 13.65, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[5-[4-[4-[[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]phenyl]piperazin-1-yl]cyclooctyl]-5-[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclononane-1-carboxylate is sourced from PubChem (CID 166912865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).