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

C26H30N6O6S — CID 54565746

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

(2S)-5-amino-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-oxopentanoic acid (PubChem CID 54565746) has the molecular formula C26H30N6O6S and a molecular weight of 554.63 g/mol. Its IUPAC name is (2S)-5-amino-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 54565746
• Molecular Formula: C26H30N6O6S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.19
• IUPAC Name: (2S)-5-amino-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-oxopentanoic acid
• SMILES: CN(C(=O)C(N)CS)C1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](CCC(N)=O)C(=O)O)C1=O
• InChI: InChI=1S/C26H30N6O6S/c1-31(24(35)17(27)14-39)23-25(36)32(13-21(34)29-18(26(37)38)11-12-20(28)33)19-10-6-5-9-16(19)22(30-23)15-7-3-2-4-8-15/h2-10,17-18,23,39H,11-14,27H2,1H3,(H2,28,33)(H,29,34)(H,37,38)/t17?,18-,23?/m0/s1
• InChIKey: ZTRPEFVGCHBARA-OTQYULQBSA-N
• XLogP: -0.25
• TPSA: 188.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	-0.25
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)-5-amino-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-oxopentanoic acid (CID 54565746) is (2S)-5-amino-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-5-amino-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-oxopentanoic acid is CN(C(=O)C(N)CS)C1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](CCC(N)=O)C(=O)O)C1=O.

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

The InChIKey is ZTRPEFVGCHBARA-OTQYULQBSA-N. The full InChI is InChI=1S/C26H30N6O6S/c1-31(24(35)17(27)14-39)23-25(36)32(13-21(34)29-18(26(37)38)11-12-20(28)33)19-10-6-5-9-16(19)22(30-23)15-7-3-2-4-8-15/h2-10,17-18,23,39H,11-14,27H2,1H3,(H2,28,33)(H,29,34)(H,37,38)/t17?,18-,23?/m0/s1.

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

(2S)-5-amino-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 554.63 g/mol, XLogP of -0.25, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[2-[3-[(2-amino-3-sulfanylpropanoyl)-methylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54565746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).