(4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C29H44N6O7 — CID 72550988

About (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 72550988) has the molecular formula C29H44N6O7 and a molecular weight of 588.71 g/mol. Its IUPAC name is (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 72550988
• Molecular Formula: C29H44N6O7
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.33
• IUPAC Name: (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCCC1C=O
• InChI: InChI=1S/C29H44N6O7/c1-18(2)16-24(28(41)33-23(7-3-4-14-30)29(42)35-15-5-6-21(35)17-36)34-27(40)22(12-13-25(37)38)32-26(39)19-8-10-20(31)11-9-19/h8-11,17-18,21-24H,3-7,12-16,30-31H2,1-2H3,(H,32,39)(H,33,41)(H,34,40)(H,37,38)/t21?,22-,23-,24-/m0/s1
• InChIKey: JDUPGJXIWZOMGE-NSBVFQKPSA-N
• XLogP: 0.57
• TPSA: 214.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 72550988) is (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCCC1C=O.

What is the InChIKey of (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JDUPGJXIWZOMGE-NSBVFQKPSA-N. The full InChI is InChI=1S/C29H44N6O7/c1-18(2)16-24(28(41)33-23(7-3-4-14-30)29(42)35-15-5-6-21(35)17-36)34-27(40)22(12-13-25(37)38)32-26(39)19-8-10-20(31)11-9-19/h8-11,17-18,21-24H,3-7,12-16,30-31H2,1-2H3,(H,32,39)(H,33,41)(H,34,40)(H,37,38)/t21?,22-,23-,24-/m0/s1.

What are the key properties of (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 588.71 g/mol, XLogP of 0.57, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(4-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S)-6-amino-1-(2-formylpyrrolidin-1-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 72550988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).