[11-[[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]-11-oxoundecyl] carbamate

C35H53N5O6S — CID 175609080

About [11-[[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]-11-oxoundecyl] carbamate

[11-[[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]-11-oxoundecyl] carbamate (PubChem CID 175609080) has the molecular formula C35H53N5O6S and a molecular weight of 671.91 g/mol. Its IUPAC name is [11-[[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]-11-oxoundecyl] carbamate.

Molecular Properties

• Compound Name: [11-[[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]-11-oxoundecyl] carbamate
• PubChem CID: 175609080
• Molecular Formula: C35H53N5O6S
• Molecular Weight: 671.91 g/mol
• Exact Mass: 671.37
• IUPAC Name: [11-[[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]-11-oxoundecyl] carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCCCOC(N)=O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H53N5O6S/c1-23(25-15-17-26(18-16-25)30-24(2)37-22-47-30)38-32(43)28-20-27(41)21-40(28)33(44)31(35(3,4)5)39-29(42)14-12-10-8-6-7-9-11-13-19-46-34(36)45/h15-18,22-23,27-28,31,41H,6-14,19-21H2,1-5H3,(H2,36,45)(H,38,43)(H,39,42)/t23-,27+,28-,31?/m0/s1
• InChIKey: LQXLWFOPAPCYPV-IGYLIBEOSA-N
• XLogP: 5.39
• TPSA: 163.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.91
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [11-[[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]-11-oxoundecyl] carbamate?

The IUPAC name of [11-[[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]-11-oxoundecyl] carbamate (CID 175609080) is [11-[[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]-11-oxoundecyl] carbamate.

What is the SMILES notation for [11-[[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]-11-oxoundecyl] carbamate?

The canonical SMILES for [11-[[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]-11-oxoundecyl] carbamate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCCCCCCCCOC(N)=O)C(C)(C)C)cc1.

What is the InChIKey of [11-[[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]-11-oxoundecyl] carbamate?

The InChIKey is LQXLWFOPAPCYPV-IGYLIBEOSA-N. The full InChI is InChI=1S/C35H53N5O6S/c1-23(25-15-17-26(18-16-25)30-24(2)37-22-47-30)38-32(43)28-20-27(41)21-40(28)33(44)31(35(3,4)5)39-29(42)14-12-10-8-6-7-9-11-13-19-46-34(36)45/h15-18,22-23,27-28,31,41H,6-14,19-21H2,1-5H3,(H2,36,45)(H,38,43)(H,39,42)/t23-,27+,28-,31?/m0/s1.

What are the key properties of [11-[[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]-11-oxoundecyl] carbamate?

[11-[[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]-11-oxoundecyl] carbamate has a molecular weight of 671.91 g/mol, XLogP of 5.39, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[[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]-11-oxoundecyl] carbamate is sourced from PubChem (CID 175609080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).