benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

C23H23N3O4 — CID 142700196

IUPACbenzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILES[2H]N1C(=O)CC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C23H23N3O4/c27-21-11-10-19(25-21)22(28)26-20(23(29)30-14-15-6-2-1-3-7-15)12-16-13-24-18-9-5-4-8-17(16)18/h1-9,13,19-20,24H,10-12,14H2,(H,25,27)(H,26,28)/t19-,20+/m1/s1/i/hD
InChIKeyBXJUKXKTEMJGPY-ZKMRIZRYSA-N
MW406.46 g/mol
LogP2.22
Rot. Bonds7

About benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 142700196) has the molecular formula C23H23N3O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID142700196
Molecular FormulaC23H23N3O4
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Namebenzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILES[2H]N1C(=O)CC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C23H23N3O4/c27-21-11-10-19(25-21)22(28)26-20(23(29)30-14-15-6-2-1-3-7-15)12-16-13-24-18-9-5-4-8-17(16)18/h1-9,13,19-20,24H,10-12,14H2,(H,25,27)(H,26,28)/t19-,20+/m1/s1/i/hD
InChIKeyBXJUKXKTEMJGPY-ZKMRIZRYSA-N
XLogP2.22
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 13013974
benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
CID 90665281
3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
CID 70535842
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 19003125
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109
benzyl 2-(1-adamantylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 6737186
benzyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 9209002

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 142700196) is benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is [2H]N1C(=O)CC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is BXJUKXKTEMJGPY-ZKMRIZRYSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-21-11-10-19(25-21)22(28)26-20(23(29)30-14-15-6-2-1-3-7-15)12-16-13-24-18-9-5-4-8-17(16)18/h1-9,13,19-20,24H,10-12,14H2,(H,25,27)(H,26,28)/t19-,20+/m1/s1/i/hD.
What are the key properties of benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 406.46 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-1-deuterio-5-oxopyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 142700196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).