methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C21H27N3O4 — CID 18105767

IUPACmethyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C1CCCCC1
InChIInChI=1S/C21H27N3O4/c1-28-21(27)18(11-15-12-22-17-10-6-5-9-16(15)17)24-19(25)13-23-20(26)14-7-3-2-4-8-14/h5-6,9-10,12,14,18,22H,2-4,7-8,11,13H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeyBLHBBQXKLJXXES-GOSISDBHSA-N
MW385.46 g/mol
LogP2.06
Rot. Bonds7

About methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 18105767) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID18105767
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C1CCCCC1
InChIInChI=1S/C21H27N3O4/c1-28-21(27)18(11-15-12-22-17-10-6-5-9-16(15)17)24-19(25)13-23-20(26)14-7-3-2-4-8-14/h5-6,9-10,12,14,18,22H,2-4,7-8,11,13H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeyBLHBBQXKLJXXES-GOSISDBHSA-N
XLogP2.06
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]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

methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
(3,5-dimethylphenyl)methyl 2-(cyclohexanecarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 19003125
methyl 2-[[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 86873968
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526570
methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
(2S)-2-[[(3S)-3-(cyclopentanecarbonylamino)butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 97233904
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 45361718
N-[2-[[1-[[1-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 78383844
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
[2-(cyclopropylamino)-2-oxoethyl]-[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8911584

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 18105767) is methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C1CCCCC1.
What is the InChIKey of methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is BLHBBQXKLJXXES-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-28-21(27)18(11-15-12-22-17-10-6-5-9-16(15)17)24-19(25)13-23-20(26)14-7-3-2-4-8-14/h5-6,9-10,12,14,18,22H,2-4,7-8,11,13H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 385.46 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 18105767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).