(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid

C32H33N3O7S — CID 91011251

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid (PubChem CID 91011251) has the molecular formula C32H33N3O7S and a molecular weight of 603.70 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid
• PubChem CID: 91011251
• Molecular Formula: C32H33N3O7S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.20
• IUPAC Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid
• SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)N1CC(=O)N(Cc2ccccc2S)c2ccccc2C1=O
• InChI: InChI=1S/C32H33N3O7S/c1-2-3-10-25(31(39)33-23(16-30(37)38)20-13-14-26-27(15-20)42-19-41-26)35-18-29(36)34(17-21-8-4-7-12-28(21)43)24-11-6-5-9-22(24)32(35)40/h4-9,11-15,23,25,43H,2-3,10,16-19H2,1H3,(H,33,39)(H,37,38)/t23-,25-/m0/s1
• InChIKey: BATAQWZZRNLVEB-ZCYQVOJMSA-N
• XLogP: 4.58
• TPSA: 125.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid (CID 91011251) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid is CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)N1CC(=O)N(Cc2ccccc2S)c2ccccc2C1=O.

What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid?

The InChIKey is BATAQWZZRNLVEB-ZCYQVOJMSA-N. The full InChI is InChI=1S/C32H33N3O7S/c1-2-3-10-25(31(39)33-23(16-30(37)38)20-13-14-26-27(15-20)42-19-41-26)35-18-29(36)34(17-21-8-4-7-12-28(21)43)24-11-6-5-9-22(24)32(35)40/h4-9,11-15,23,25,43H,2-3,10,16-19H2,1H3,(H,33,39)(H,37,38)/t23-,25-/m0/s1.

What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid?

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid has a molecular weight of 603.70 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2,5-dioxo-1-[(2-sulfanylphenyl)methyl]-3H-1,4-benzodiazepin-4-yl]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 91011251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).