9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide

C57H67N7O9S — CID 126654620

About 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide

9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide (PubChem CID 126654620) has the molecular formula C57H67N7O9S and a molecular weight of 1026.27 g/mol. Its IUPAC name is 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide.

Molecular Properties

• Compound Name: 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide
• PubChem CID: 126654620
• Molecular Formula: C57H67N7O9S
• Molecular Weight: 1026.27 g/mol
• Exact Mass: 1025.47
• IUPAC Name: 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOc2ccc3c(c2)c2c(C(N)=O)cc(-c4c(C)noc4C)cc2n3Cc2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H67N7O9S/c1-34(39-16-18-40(19-17-39)52-36(3)59-33-74-52)60-55(68)48-28-42(65)31-64(48)56(69)53(57(5,6)7)61-49(66)32-71-24-13-23-70-22-11-12-25-72-43-20-21-46-44(29-43)51-45(54(58)67)26-41(50-35(2)62-73-37(50)4)27-47(51)63(46)30-38-14-9-8-10-15-38/h8-10,14-21,26-27,29,33-34,42,48,53,65H,11-13,22-25,28,30-32H2,1-7H3,(H2,58,67)(H,60,68)(H,61,66)/t34-,42+,48-,53+/m0/s1
• InChIKey: AQAJELVSWGWUKU-SVCBTQLSSA-N
• XLogP: 8.60
• TPSA: 213.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.27
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide?

The IUPAC name of 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide (CID 126654620) is 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide.

What is the SMILES notation for 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide?

The canonical SMILES for 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOc2ccc3c(c2)c2c(C(N)=O)cc(-c4c(C)noc4C)cc2n3Cc2ccccc2)C(C)(C)C)cc1.

What is the InChIKey of 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide?

The InChIKey is AQAJELVSWGWUKU-SVCBTQLSSA-N. The full InChI is InChI=1S/C57H67N7O9S/c1-34(39-16-18-40(19-17-39)52-36(3)59-33-74-52)60-55(68)48-28-42(65)31-64(48)56(69)53(57(5,6)7)61-49(66)32-71-24-13-23-70-22-11-12-25-72-43-20-21-46-44(29-43)51-45(54(58)67)26-41(50-35(2)62-73-37(50)4)27-47(51)63(46)30-38-14-9-8-10-15-38/h8-10,14-21,26-27,29,33-34,42,48,53,65H,11-13,22-25,28,30-32H2,1-7H3,(H2,58,67)(H,60,68)(H,61,66)/t34-,42+,48-,53+/m0/s1.

What are the key properties of 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide?

9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide has a molecular weight of 1026.27 g/mol, XLogP of 8.60, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[3-[2-[[(2S)-1-[(2S,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]amino]-2-oxoethoxy]propoxy]butoxy]carbazole-4-carboxamide is sourced from PubChem (CID 126654620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).