(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

C18H26N4O3 — CID 163292689

IUPAC(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)NCCNC(C)=O
InChIInChI=1S/C18H26N4O3/c1-4-12(2)16-17(24)21-15-8-6-5-7-14(15)11-22(16)18(25)20-10-9-19-13(3)23/h5-8,12,16H,4,9-11H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)/t12-,16-/m0/s1
InChIKeyHBUXINYPMMFDSH-LRDDRELGSA-N
MW346.43 g/mol
LogP1.70
Rot. Bonds5

About (3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide

(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (PubChem CID 163292689) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
PubChem CID163292689
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
SMILESCC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)NCCNC(C)=O
InChIInChI=1S/C18H26N4O3/c1-4-12(2)16-17(24)21-15-8-6-5-7-14(15)11-22(16)18(25)20-10-9-19-13(3)23/h5-8,12,16H,4,9-11H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)/t12-,16-/m0/s1
InChIKeyHBUXINYPMMFDSH-LRDDRELGSA-N
XLogP1.70
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-2-oxoethyl]acetamide
CID 163292715
3-butan-2-yl-N-(2-methylsulfinylethyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292871
(3S)-3-[(2S)-butan-2-yl]-N-[2-(methylamino)-2-oxoethyl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292753
3-butan-2-yl-2-oxo-N-pyrrolidin-3-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292584
(3S)-3-[(2S)-butan-2-yl]-2-oxo-N-[(3S)-2-oxopiperidin-3-yl]-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163292953
3-[(2S)-butan-2-yl]-4-(2-hydroxy-2-methylpropanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 175488924
N-[amino-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)methylidene]acetamide
CID 163292531
(3S)-3-[(2S)-butan-2-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293286
(3S)-3-[(2S)-butan-2-yl]-2-oxo-N-(1H-pyrazol-4-yl)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293104
3-butan-2-yl-N-(1-methyl-2-oxo-3-pyridinyl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 163293349
(3S)-3-[(2S)-butan-2-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide
CID 167063098
(3S)-3-[(2S)-butan-2-yl]-4-(4-methylpiperazine-1-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163293310

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide (CID 163292689) is (3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is CC[C@H](C)[C@H]1C(=O)Nc2ccccc2CN1C(=O)NCCNC(C)=O.
What is the InChIKey of (3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is HBUXINYPMMFDSH-LRDDRELGSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-4-12(2)16-17(24)21-15-8-6-5-7-14(15)11-22(16)18(25)20-10-9-19-13(3)23/h5-8,12,16H,4,9-11H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)/t12-,16-/m0/s1.
What are the key properties of (3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide?
(3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-acetamidoethyl)-3-[(2S)-butan-2-yl]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 163292689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).