(3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid

C29H26N4O7 — CID 87137056

IUPAC(3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2ccccc2)CN(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C29H26N4O7/c34-18-21(15-26(36)37)30-25(35)17-33-24-14-8-7-13-23(24)32(28(39)20-11-5-2-6-12-20)16-22(29(33)40)31-27(38)19-9-3-1-4-10-19/h1-14,18,21-22H,15-17H2,(H,30,35)(H,31,38)(H,36,37)/t21-,22?/m0/s1
InChIKeyJDVDCQFQFWVZHX-HMTLIYDFSA-N
MW542.55 g/mol
LogP1.64
Rot. Bonds9

About (3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 87137056) has the molecular formula C29H26N4O7 and a molecular weight of 542.55 g/mol. Its IUPAC name is (3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid
PubChem CID87137056
Molecular FormulaC29H26N4O7
Molecular Weight542.55 g/mol
Exact Mass542.18
IUPAC Name(3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2ccccc2)CN(C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C29H26N4O7/c34-18-21(15-26(36)37)30-25(35)17-33-24-14-8-7-13-23(24)32(28(39)20-11-5-2-6-12-20)16-22(29(33)40)31-27(38)19-9-3-1-4-10-19/h1-14,18,21-22H,15-17H2,(H,30,35)(H,31,38)(H,36,37)/t21-,22?/m0/s1
InChIKeyJDVDCQFQFWVZHX-HMTLIYDFSA-N
XLogP1.64
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid (CID 87137056) is (3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)CN1C(=O)C(NC(=O)c2ccccc2)CN(C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is JDVDCQFQFWVZHX-HMTLIYDFSA-N. The full InChI is InChI=1S/C29H26N4O7/c34-18-21(15-26(36)37)30-25(35)17-33-24-14-8-7-13-23(24)32(28(39)20-11-5-2-6-12-20)16-22(29(33)40)31-27(38)19-9-3-1-4-10-19/h1-14,18,21-22H,15-17H2,(H,30,35)(H,31,38)(H,36,37)/t21-,22?/m0/s1.
What are the key properties of (3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 542.55 g/mol, XLogP of 1.64, 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-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87137056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).