(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C24H36N6O7S — CID 10231061

About (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10231061) has the molecular formula C24H36N6O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10231061
• Molecular Formula: C24H36N6O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H36N6O7S/c1-14(2)8-16(23(35)30-17(24(36)37)9-15-6-4-3-5-7-15)28-21(33)12-27-22(34)18(13-38)29-20(32)11-26-19(31)10-25/h3-7,14,16-18,38H,8-13,25H2,1-2H3,(H,26,31)(H,27,34)(H,28,33)(H,29,32)(H,30,35)(H,36,37)/t16-,17-,18-/m0/s1
• InChIKey: PKPGSVJGADAEKH-BZSNNMDCSA-N
• XLogP: -2.06
• TPSA: 208.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 10231061) is (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is PKPGSVJGADAEKH-BZSNNMDCSA-N. The full InChI is InChI=1S/C24H36N6O7S/c1-14(2)8-16(23(35)30-17(24(36)37)9-15-6-4-3-5-7-15)28-21(33)12-27-22(34)18(13-38)29-20(32)11-26-19(31)10-25/h3-7,14,16-18,38H,8-13,25H2,1-2H3,(H,26,31)(H,27,34)(H,28,33)(H,29,32)(H,30,35)(H,36,37)/t16-,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 552.65 g/mol, XLogP of -2.06, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10231061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).