(2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide

C28H41N3O5 — CID 58079550

About (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 58079550) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 58079550
• Molecular Formula: C28H41N3O5
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.30
• IUPAC Name: (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCCCC(CC(=O)/C=C(\C)c1ccc(C)cc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](C)CCC(N)=O
• InChI: InChI=1S/C28H41N3O5/c1-5-6-7-22(15-23(32)14-19(3)21-11-8-18(2)9-12-21)28(36)31-17-24(33)16-25(31)27(35)30-20(4)10-13-26(29)34/h8-9,11-12,14,20,22,24-25,33H,5-7,10,13,15-17H2,1-4H3,(H2,29,34)(H,30,35)/b19-14+/t20-,22?,24+,25+/m1/s1
• InChIKey: SPZWCHXRCMAVSC-AKRVAOPKSA-N
• XLogP: 2.90
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 58079550) is (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide is CCCCC(CC(=O)/C=C(\C)c1ccc(C)cc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@H](C)CCC(N)=O.

What is the InChIKey of (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is SPZWCHXRCMAVSC-AKRVAOPKSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-5-6-7-22(15-23(32)14-19(3)21-11-8-18(2)9-12-21)28(36)31-17-24(33)16-25(31)27(35)30-20(4)10-13-26(29)34/h8-9,11-12,14,20,22,24-25,33H,5-7,10,13,15-17H2,1-4H3,(H2,29,34)(H,30,35)/b19-14+/t20-,22?,24+,25+/m1/s1.

What are the key properties of (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 499.65 g/mol, XLogP of 2.90, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2R)-5-amino-5-oxopentan-2-yl]-1-[(E)-2-butyl-6-(4-methylphenyl)-4-oxohept-5-enoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58079550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).