(2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide

C29H37N7O6S2 — CID 13420920

About (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide

(2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide (PubChem CID 13420920) has the molecular formula C29H37N7O6S2 and a molecular weight of 643.79 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide
• PubChem CID: 13420920
• Molecular Formula: C29H37N7O6S2
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.22
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide
• SMILES: CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCSSc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H37N7O6S2/c1-19(2)13-22(17-37)33-27(39)24(15-21-16-30-18-32-21)35-28(40)23(14-20-7-4-3-5-8-20)34-26(38)10-12-43-44-29-25(36(41)42)9-6-11-31-29/h3-9,11,16,18-19,22-24,37H,10,12-15,17H2,1-2H3,(H,30,32)(H,33,39)(H,34,38)(H,35,40)/t22-,23-,24-/m0/s1
• InChIKey: ACAJMOTXGGHCQX-HJOGWXRNSA-N
• XLogP: 2.82
• TPSA: 192.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide (CID 13420920) is (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide is CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCSSc1ncccc1[N+](=O)[O-].

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide?

The InChIKey is ACAJMOTXGGHCQX-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H37N7O6S2/c1-19(2)13-22(17-37)33-27(39)24(15-21-16-30-18-32-21)35-28(40)23(14-20-7-4-3-5-8-20)34-26(38)10-12-43-44-29-25(36(41)42)9-6-11-31-29/h3-9,11,16,18-19,22-24,37H,10,12-15,17H2,1-2H3,(H,30,32)(H,33,39)(H,34,38)(H,35,40)/t22-,23-,24-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide?

(2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide has a molecular weight of 643.79 g/mol, XLogP of 2.82, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[3-[(3-nitro-2-pyridinyl)disulfanyl]propanoylamino]-3-phenylpropanamide is sourced from PubChem (CID 13420920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).