9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide

C57H67N7O9S — CID 155109396

About 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide

9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide (PubChem CID 155109396) 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-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide.

Molecular Properties

• Compound Name: 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide
• PubChem CID: 155109396
• 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-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCCOCCCCCOc2ccc3c(c2)c2c(C(N)=O)cc(-c4c(C)noc4C)cc2n3Cc2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C57H67N7O9S/c1-35-50(37(3)73-62-35)41-26-45(54(58)67)51-44-29-43(20-21-46(44)63(47(51)27-41)31-39-14-9-7-10-15-39)72-25-12-8-11-22-70-23-13-24-71-33-49(66)61-53(57(4,5)6)56(69)64-32-42(65)28-48(64)55(68)59-30-38-16-18-40(19-17-38)52-36(2)60-34-74-52/h7,9-10,14-21,26-27,29,34,42,48,53,65H,8,11-13,22-25,28,30-33H2,1-6H3,(H2,58,67)(H,59,68)(H,61,66)/t42-,48+,53?/m1/s1
• InChIKey: QCZISERKVOTEJC-FPRSZEFUSA-N
• XLogP: 8.43
• TPSA: 213.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.27
LogP ≤ 5	8.43
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-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide?

The IUPAC name of 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide (CID 155109396) is 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide.

What is the SMILES notation for 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide?

The canonical SMILES for 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCCOCCCCCOc2ccc3c(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-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide?

The InChIKey is QCZISERKVOTEJC-FPRSZEFUSA-N. The full InChI is InChI=1S/C57H67N7O9S/c1-35-50(37(3)73-62-35)41-26-45(54(58)67)51-44-29-43(20-21-46(44)63(47(51)27-41)31-39-14-9-7-10-15-39)72-25-12-8-11-22-70-23-13-24-71-33-49(66)61-53(57(4,5)6)56(69)64-32-42(65)28-48(64)55(68)59-30-38-16-18-40(19-17-38)52-36(2)60-34-74-52/h7,9-10,14-21,26-27,29,34,42,48,53,65H,8,11-13,22-25,28,30-33H2,1-6H3,(H2,58,67)(H,59,68)(H,61,66)/t42-,48+,53?/m1/s1.

What are the key properties of 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide?

9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide has a molecular weight of 1026.27 g/mol, XLogP of 8.43, 23 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-[5-[3-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]pentoxy]carbazole-4-carboxamide is sourced from PubChem (CID 155109396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).