3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide

C16H21N3O4 — CID 51697221

IUPAC3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
SMILESCOC[C@@H](C)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C16H21N3O4/c1-10(9-23-2)17-14(20)8-7-13-16(22)18-12-6-4-3-5-11(12)15(21)19-13/h3-6,10,13H,7-9H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t10-,13-/m1/s1
InChIKeyJLGIZOBHSWTTLM-ZWNOBZJWSA-N
MW319.36 g/mol
LogP0.67
Rot. Bonds6

About 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide

3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide (PubChem CID 51697221) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide.

Molecular Properties

Compound Name3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
PubChem CID51697221
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
SMILESCOC[C@@H](C)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C16H21N3O4/c1-10(9-23-2)17-14(20)8-7-13-16(22)18-12-6-4-3-5-11(12)15(21)19-13/h3-6,10,13H,7-9H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t10-,13-/m1/s1
InChIKeyJLGIZOBHSWTTLM-ZWNOBZJWSA-N
XLogP0.67
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide with MolForge

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Related Compounds

N-butan-2-yl-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465769
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CID 51829654
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[1-(furan-2-yl)propan-2-yl]propanamide
CID 75531922
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 94331185
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]propanamide
CID 163079117
N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51841686
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 39378008
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 51837621
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 99992152
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75491390
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-methoxy-3-pyridinyl)propanamide
CID 122170060
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-phenylethyl)propanamide
CID 51834823

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide?
The IUPAC name of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide (CID 51697221) is 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide.
What is the SMILES notation for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide?
The canonical SMILES for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide is COC[C@@H](C)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O.
What is the InChIKey of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide?
The InChIKey is JLGIZOBHSWTTLM-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10(9-23-2)17-14(20)8-7-13-16(22)18-12-6-4-3-5-11(12)15(21)19-13/h3-6,10,13H,7-9H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t10-,13-/m1/s1.
What are the key properties of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide?
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide has a molecular weight of 319.36 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide is sourced from PubChem (CID 51697221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).