(3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

C32H26N4O6 — CID 59976296

About (3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59976296) has the molecular formula C32H26N4O6 and a molecular weight of 562.58 g/mol. Its IUPAC name is (3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 59976296
• Molecular Formula: C32H26N4O6
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.19
• IUPAC Name: (3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: O=C[C@H](CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C32H26N4O6/c37-19-22(17-28(39)40)33-27(38)18-36-26-16-7-6-14-25(26)29(21-10-2-1-3-11-21)34-30(32(36)42)35-31(41)24-15-8-12-20-9-4-5-13-23(20)24/h1-16,19,22,30H,17-18H2,(H,33,38)(H,35,41)(H,39,40)/t22-,30?/m0/s1
• InChIKey: CGCLEXJKNSEABL-VUUJKMBOSA-N
• XLogP: 2.94
• TPSA: 145.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
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 (3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 59976296) is (3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21.

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

The InChIKey is CGCLEXJKNSEABL-VUUJKMBOSA-N. The full InChI is InChI=1S/C32H26N4O6/c37-19-22(17-28(39)40)33-27(38)18-36-26-16-7-6-14-25(26)29(21-10-2-1-3-11-21)34-30(32(36)42)35-31(41)24-15-8-12-20-9-4-5-13-23(20)24/h1-16,19,22,30H,17-18H2,(H,33,38)(H,35,41)(H,39,40)/t22-,30?/m0/s1.

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

(3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 562.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[3-(naphthalene-1-carbonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59976296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).