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

C53H59N7O8S — CID 155109397

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

9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[2-[[(2S)-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]butoxy]carbazole-4-carboxamide (PubChem CID 155109397) has the molecular formula C53H59N7O8S and a molecular weight of 954.16 g/mol. Its IUPAC name is 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[2-[[(2S)-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]butoxy]carbazole-4-carboxamide.

Molecular Properties

• Compound Name: 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[2-[[(2S)-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]butoxy]carbazole-4-carboxamide
• PubChem CID: 155109397
• Molecular Formula: C53H59N7O8S
• Molecular Weight: 954.16 g/mol
• Exact Mass: 953.41
• IUPAC Name: 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[2-[[(2S)-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]butoxy]carbazole-4-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCOc2ccc3c(c2)c2c(C(N)=O)cc(-c4c(C)noc4C)cc2n3Cc2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H59N7O8S/c1-31-46(33(3)68-58-31)37-22-41(50(54)63)47-40-25-39(18-19-42(40)59(43(47)23-37)27-35-12-8-7-9-13-35)67-21-11-10-20-66-29-45(62)57-49(53(4,5)6)52(65)60-28-38(61)24-44(60)51(64)55-26-34-14-16-36(17-15-34)48-32(2)56-30-69-48/h7-9,12-19,22-23,25,30,38,44,49,61H,10-11,20-21,24,26-29H2,1-6H3,(H2,54,63)(H,55,64)(H,57,62)/t38-,44+,49-/m1/s1
• InChIKey: DCWXFNVYBGIMMX-ANJQGNJDSA-N
• XLogP: 7.63
• TPSA: 204.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.16
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[2-[[(2S)-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]butoxy]carbazole-4-carboxamide?

The IUPAC name of 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[2-[[(2S)-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]butoxy]carbazole-4-carboxamide (CID 155109397) is 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[2-[[(2S)-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]butoxy]carbazole-4-carboxamide.

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

The canonical SMILES for 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[2-[[(2S)-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]butoxy]carbazole-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCOc2ccc3c(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-[2-[[(2S)-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]butoxy]carbazole-4-carboxamide?

The InChIKey is DCWXFNVYBGIMMX-ANJQGNJDSA-N. The full InChI is InChI=1S/C53H59N7O8S/c1-31-46(33(3)68-58-31)37-22-41(50(54)63)47-40-25-39(18-19-42(40)59(43(47)23-37)27-35-12-8-7-9-13-35)67-21-11-10-20-66-29-45(62)57-49(53(4,5)6)52(65)60-28-38(61)24-44(60)51(64)55-26-34-14-16-36(17-15-34)48-32(2)56-30-69-48/h7-9,12-19,22-23,25,30,38,44,49,61H,10-11,20-21,24,26-29H2,1-6H3,(H2,54,63)(H,55,64)(H,57,62)/t38-,44+,49-/m1/s1.

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

9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-[2-[[(2S)-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]butoxy]carbazole-4-carboxamide has a molecular weight of 954.16 g/mol, XLogP of 7.63, 18 rotatable bonds, 4 hydrogen bond donors, and 12 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-[2-[[(2S)-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]butoxy]carbazole-4-carboxamide is sourced from PubChem (CID 155109397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).