(2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

C25H29N5O5S2 — CID 11757132

About (2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 11757132) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 11757132
• Molecular Formula: C25H29N5O5S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.16
• IUPAC Name: (2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](N)CS)N=C(c2ccccc2)c2ccccc21)C(=O)O
• InChI: InChI=1S/C25H29N5O5S2/c1-37-12-11-18(25(34)35)27-20(31)13-30-19-10-6-5-9-16(19)21(15-7-3-2-4-8-15)28-22(24(30)33)29-23(32)17(26)14-36/h2-10,17-18,22,36H,11-14,26H2,1H3,(H,27,31)(H,29,32)(H,34,35)/t17-,18-,22+/m0/s1
• InChIKey: DUCMWLAERJRERY-NPPFBWRTSA-N
• XLogP: 0.89
• TPSA: 154.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	5
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-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 11757132) is (2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](N)CS)N=C(c2ccccc2)c2ccccc21)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is DUCMWLAERJRERY-NPPFBWRTSA-N. The full InChI is InChI=1S/C25H29N5O5S2/c1-37-12-11-18(25(34)35)27-20(31)13-30-19-10-6-5-9-16(19)21(15-7-3-2-4-8-15)28-22(24(30)33)29-23(32)17(26)14-36/h2-10,17-18,22,36H,11-14,26H2,1H3,(H,27,31)(H,29,32)(H,34,35)/t17-,18-,22+/m0/s1.

What are the key properties of (2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 543.67 g/mol, XLogP of 0.89, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 11757132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).