(2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide

C32H51N3O3 — CID 157364500

About (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide

(2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide (PubChem CID 157364500) has the molecular formula C32H51N3O3 and a molecular weight of 525.78 g/mol. Its IUPAC name is (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide
• PubChem CID: 157364500
• Molecular Formula: C32H51N3O3
• Molecular Weight: 525.78 g/mol
• Exact Mass: 525.39
• IUPAC Name: (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)CC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/[C@@H](C)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C32H51N3O3/c1-23(2)20-25(5)16-17-27(22-26-12-7-6-8-13-26)32(38)35-19-11-15-29(35)31(37)34-28(14-9-10-18-33)30(36)21-24(3)4/h6-8,12-13,16-17,23-25,27-29H,9-11,14-15,18-22,33H2,1-5H3,(H,34,37)/b17-16+/t25-,27-,28+,29+/m1/s1
• InChIKey: HQULPEBXUIETBB-KMKCYSLDSA-N
• XLogP: 5.30
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.78
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide (CID 157364500) is (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide is CC(C)CC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](/C=C/[C@@H](C)CC(C)C)Cc1ccccc1.

What is the InChIKey of (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide?

The InChIKey is HQULPEBXUIETBB-KMKCYSLDSA-N. The full InChI is InChI=1S/C32H51N3O3/c1-23(2)20-25(5)16-17-27(22-26-12-7-6-8-13-26)32(38)35-19-11-15-29(35)31(37)34-28(14-9-10-18-33)30(36)21-24(3)4/h6-8,12-13,16-17,23-25,27-29H,9-11,14-15,18-22,33H2,1-5H3,(H,34,37)/b17-16+/t25-,27-,28+,29+/m1/s1.

What are the key properties of (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 525.78 g/mol, XLogP of 5.30, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157364500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).