(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C23H34N6O9 — CID 10256708

About (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10256708) has the molecular formula C23H34N6O9 and a molecular weight of 538.56 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10256708
• Molecular Formula: C23H34N6O9
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.24
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C=O)CC(=O)O
• InChI: InChI=1S/C23H34N6O9/c1-12(2)6-17(26-13(3)31)23(38)28-16(4-5-19(32)33)21(36)29-18(7-14-9-24-11-25-14)22(37)27-15(10-30)8-20(34)35/h9-12,15-18H,4-8H2,1-3H3,(H,24,25)(H,26,31)(H,27,37)(H,28,38)(H,29,36)(H,32,33)(H,34,35)/t15-,16-,17-,18-/m0/s1
• InChIKey: LRHHFDQCXBPQLY-XSLAGTTESA-N
• XLogP: -1.50
• TPSA: 236.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 10256708) is (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LRHHFDQCXBPQLY-XSLAGTTESA-N. The full InChI is InChI=1S/C23H34N6O9/c1-12(2)6-17(26-13(3)31)23(38)28-16(4-5-19(32)33)21(36)29-18(7-14-9-24-11-25-14)22(37)27-15(10-30)8-20(34)35/h9-12,15-18H,4-8H2,1-3H3,(H,24,25)(H,26,31)(H,27,37)(H,28,38)(H,29,36)(H,32,33)(H,34,35)/t15-,16-,17-,18-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 538.56 g/mol, XLogP of -1.50, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10256708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).