methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate

C16H19N3O5 — CID 51829654

IUPACmethyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C16H19N3O5/c1-9(16(23)24-2)17-13(20)8-7-12-15(22)18-11-6-4-3-5-10(11)14(21)19-12/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t9-,12-/m1/s1
InChIKeyUIXKRFNIFMCJQD-BXKDBHETSA-N
MW333.34 g/mol
LogP0.19
Rot. Bonds5

About methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate

methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate (PubChem CID 51829654) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
PubChem CID51829654
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C16H19N3O5/c1-9(16(23)24-2)17-13(20)8-7-12-15(22)18-11-6-4-3-5-10(11)14(21)19-12/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t9-,12-/m1/s1
InChIKeyUIXKRFNIFMCJQD-BXKDBHETSA-N
XLogP0.19
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 51697221
N-butan-2-yl-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75465769
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-(furan-2-yl)propan-2-yl]propanamide
CID 75531922
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
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 97161765
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
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
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
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-phenylethyl)acetamide
CID 75465794

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate?
The IUPAC name of methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate (CID 51829654) is methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate is COC(=O)[C@@H](C)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O.
What is the InChIKey of methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate?
The InChIKey is UIXKRFNIFMCJQD-BXKDBHETSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-9(16(23)24-2)17-13(20)8-7-12-15(22)18-11-6-4-3-5-10(11)14(21)19-12/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t9-,12-/m1/s1.
What are the key properties of methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate?
methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate has a molecular weight of 333.34 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate is sourced from PubChem (CID 51829654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).