1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide

C29H35N7O5 — CID 163300658

About 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide

1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide (PubChem CID 163300658) has the molecular formula C29H35N7O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide
• PubChem CID: 163300658
• Molecular Formula: C29H35N7O5
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.27
• IUPAC Name: 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C(N)=O)nn1
• InChI: InChI=1S/C29H35N7O5/c1-29(2,3)24(36-16-22(26(31)39)33-34-36)28(41)35-15-20(37)14-23(35)27(40)32-21(25(30)38)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20-21,23-24,37H,13-15H2,1-3H3,(H2,30,38)(H2,31,39)(H,32,40)/t20-,21-,23+,24-/m1/s1
• InChIKey: YDQCNPGWFYTEAH-CJTFWIGWSA-N
• XLogP: 0.81
• TPSA: 186.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide?

The IUPAC name of 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide (CID 163300658) is 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide.

What is the SMILES notation for 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide?

The canonical SMILES for 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C(N)=O)nn1.

What is the InChIKey of 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide?

The InChIKey is YDQCNPGWFYTEAH-CJTFWIGWSA-N. The full InChI is InChI=1S/C29H35N7O5/c1-29(2,3)24(36-16-22(26(31)39)33-34-36)28(41)35-15-20(37)14-23(35)27(40)32-21(25(30)38)13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20-21,23-24,37H,13-15H2,1-3H3,(H2,30,38)(H2,31,39)(H,32,40)/t20-,21-,23+,24-/m1/s1.

What are the key properties of 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide?

1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(2S,4R)-2-[[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazole-4-carboxamide is sourced from PubChem (CID 163300658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).