(2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C28H40N6O3 — CID 176681484

About (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 176681484) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 176681484
• Molecular Formula: C28H40N6O3
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.32
• IUPAC Name: (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(C2CCCCC2)CN1C(=O)C[C@H](N)c1ccccc1C
• InChI: InChI=1S/C28H40N6O3/c1-18-8-6-7-11-22(18)23(29)14-26(35)34-16-20(19-9-4-3-5-10-19)12-25(34)28(37)33-24(27(36)30-2)13-21-15-31-17-32-21/h6-8,11,15,17,19-20,23-25H,3-5,9-10,12-14,16,29H2,1-2H3,(H,30,36)(H,31,32)(H,33,37)/t20?,23-,24-,25-/m0/s1
• InChIKey: SMZPSZTTZNGNAC-FQNOENOBSA-N
• XLogP: 2.38
• TPSA: 133.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 176681484) is (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CC(C2CCCCC2)CN1C(=O)C[C@H](N)c1ccccc1C.

What is the InChIKey of (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is SMZPSZTTZNGNAC-FQNOENOBSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-18-8-6-7-11-22(18)23(29)14-26(35)34-16-20(19-9-4-3-5-10-19)12-25(34)28(37)33-24(27(36)30-2)13-21-15-31-17-32-21/h6-8,11,15,17,19-20,23-25H,3-5,9-10,12-14,16,29H2,1-2H3,(H,30,36)(H,31,32)(H,33,37)/t20?,23-,24-,25-/m0/s1.

What are the key properties of (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176681484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).