2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide

C20H20N4O3S — CID 22437702

IUPAC2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide
SMILESNC(CS)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC=O)C1=O
InChIInChI=1S/C20H20N4O3S/c21-15(12-28)19(26)23-18-20(27)24(10-11-25)16-9-5-4-8-14(16)17(22-18)13-6-2-1-3-7-13/h1-9,11,15,18,28H,10,12,21H2,(H,23,26)
InChIKeyLRBBJQNIPJZVMK-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.77
Rot. Bonds6

About 2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide

2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide (PubChem CID 22437702) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide
PubChem CID22437702
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide
SMILESNC(CS)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC=O)C1=O
InChIInChI=1S/C20H20N4O3S/c21-15(12-28)19(26)23-18-20(27)24(10-11-25)16-9-5-4-8-14(16)17(22-18)13-6-2-1-3-7-13/h1-9,11,15,18,28H,10,12,21H2,(H,23,26)
InChIKeyLRBBJQNIPJZVMK-UHFFFAOYSA-N
XLogP0.77
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[(3S)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 11757132
N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
CID 57403161
(2S)-2-amino-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 23554370
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
CID 14208220
(2R)-2-amino-3-phenyl-N-(6-phenyl-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)propanamide
CID 67878890
(2S)-N-(2-oxo-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-oxo-2-phenylacetyl)amino]propanamide
CID 22984212
(2S)-N-(1-benzyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(2-cyclopentylacetyl)amino]propanamide
CID 22984243
(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 69066764
benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10323557

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide?
The IUPAC name of 2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide (CID 22437702) is 2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide?
The canonical SMILES for 2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide is NC(CS)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC=O)C1=O.
What is the InChIKey of 2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide?
The InChIKey is LRBBJQNIPJZVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c21-15(12-28)19(26)23-18-20(27)24(10-11-25)16-9-5-4-8-14(16)17(22-18)13-6-2-1-3-7-13/h1-9,11,15,18,28H,10,12,21H2,(H,23,26).
What are the key properties of 2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide?
2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide has a molecular weight of 396.47 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 22437702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).