2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide

C32H34N4O5 — CID 59121043

IUPAC2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide
SMILESCC(=O)CC(C=O)NC(=O)CN1C(=O)[C@@H](NCc2ccccc2)CN(C(=O)CCc2ccccc2)c2ccccc21
InChIInChI=1S/C32H34N4O5/c1-23(38)18-26(22-37)34-30(39)21-36-29-15-9-8-14-28(29)35(31(40)17-16-24-10-4-2-5-11-24)20-27(32(36)41)33-19-25-12-6-3-7-13-25/h2-15,22,26-27,33H,16-21H2,1H3,(H,34,39)/t26?,27-/m0/s1
InChIKeyHQAMJNMHXILITP-GEVKEYJPSA-N
MW554.65 g/mol
LogP2.82
Rot. Bonds12

About 2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide

2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide (PubChem CID 59121043) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide
PubChem CID59121043
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide
SMILESCC(=O)CC(C=O)NC(=O)CN1C(=O)[C@@H](NCc2ccccc2)CN(C(=O)CCc2ccccc2)c2ccccc21
InChIInChI=1S/C32H34N4O5/c1-23(38)18-26(22-37)34-30(39)21-36-29-15-9-8-14-28(29)35(31(40)17-16-24-10-4-2-5-11-24)20-27(32(36)41)33-19-25-12-6-3-7-13-25/h2-15,22,26-27,33H,16-21H2,1H3,(H,34,39)/t26?,27-/m0/s1
InChIKeyHQAMJNMHXILITP-GEVKEYJPSA-N
XLogP2.82
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 52.82
H-Bond Donors ≤ 52
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 2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide?
The IUPAC name of 2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide (CID 59121043) is 2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide.
What is the SMILES notation for 2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide?
The canonical SMILES for 2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide is CC(=O)CC(C=O)NC(=O)CN1C(=O)[C@@H](NCc2ccccc2)CN(C(=O)CCc2ccccc2)c2ccccc21.
What is the InChIKey of 2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide?
The InChIKey is HQAMJNMHXILITP-GEVKEYJPSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-23(38)18-26(22-37)34-30(39)21-36-29-15-9-8-14-28(29)35(31(40)17-16-24-10-4-2-5-11-24)20-27(32(36)41)33-19-25-12-6-3-7-13-25/h2-15,22,26-27,33H,16-21H2,1H3,(H,34,39)/t26?,27-/m0/s1.
What are the key properties of 2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide?
2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide has a molecular weight of 554.65 g/mol, XLogP of 2.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(benzylamino)-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-(1,4-dioxopentan-2-yl)acetamide is sourced from PubChem (CID 59121043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).