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]-N-methyltriazole-4-carboxamide

C30H37N7O5 — CID 163300628

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]-N-methyltriazole-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]-N-methyltriazole-4-carboxamide (PubChem CID 163300628) has the molecular formula C30H37N7O5 and a molecular weight of 575.67 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]-N-methyltriazole-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]-N-methyltriazole-4-carboxamide
• PubChem CID: 163300628
• Molecular Formula: C30H37N7O5
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.29
• 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]-N-methyltriazole-4-carboxamide
• SMILES: CNC(=O)c1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1
• InChI: InChI=1S/C30H37N7O5/c1-30(2,3)25(37-17-23(34-35-37)27(40)32-4)29(42)36-16-21(38)15-24(36)28(41)33-22(26(31)39)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,17,21-22,24-25,38H,14-16H2,1-4H3,(H2,31,39)(H,32,40)(H,33,41)/t21-,22-,24+,25-/m1/s1
• InChIKey: JIFYGNWBOUYLMM-YQIMAOPZSA-N
• XLogP: 1.07
• TPSA: 172.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	1.07
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]-N-methyltriazole-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]-N-methyltriazole-4-carboxamide (CID 163300628) 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]-N-methyltriazole-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]-N-methyltriazole-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]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)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]-N-methyltriazole-4-carboxamide?

The InChIKey is JIFYGNWBOUYLMM-YQIMAOPZSA-N. The full InChI is InChI=1S/C30H37N7O5/c1-30(2,3)25(37-17-23(34-35-37)27(40)32-4)29(42)36-16-21(38)15-24(36)28(41)33-22(26(31)39)14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,17,21-22,24-25,38H,14-16H2,1-4H3,(H2,31,39)(H,32,40)(H,33,41)/t21-,22-,24+,25-/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]-N-methyltriazole-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]-N-methyltriazole-4-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 1.07, 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]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 163300628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).