(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C30H40N4O6S — CID 125033082

About (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 125033082) has the molecular formula C30H40N4O6S and a molecular weight of 584.74 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 125033082
• Molecular Formula: C30H40N4O6S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.27
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CSCC[C@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C30H40N4O6S/c1-20(2)16-24(32-27(36)23(31-19-35)14-15-41-3)28(37)33-25(17-21-10-6-4-7-11-21)29(38)34-26(30(39)40)18-22-12-8-5-9-13-22/h4-13,19-20,23-26H,14-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)(H,39,40)/t23-,24+,25-,26+/m0/s1
• InChIKey: PJENNOWAVBNNNE-ROXDYWFKSA-N
• XLogP: 1.92
• TPSA: 153.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 125033082) is (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is CSCC[C@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is PJENNOWAVBNNNE-ROXDYWFKSA-N. The full InChI is InChI=1S/C30H40N4O6S/c1-20(2)16-24(32-27(36)23(31-19-35)14-15-41-3)28(37)33-25(17-21-10-6-4-7-11-21)29(38)34-26(30(39)40)18-22-12-8-5-9-13-22/h4-13,19-20,23-26H,14-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)(H,39,40)/t23-,24+,25-,26+/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 584.74 g/mol, XLogP of 1.92, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 125033082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).