methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate

C28H33N3O4 — CID 71698276

IUPACmethyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C28H33N3O4/c1-35-28(34)25(16-19-10-4-2-5-11-19)31-27(33)24(30-26(32)20-12-6-3-7-13-20)17-21-18-29-23-15-9-8-14-22(21)23/h3,6-9,12-15,18-19,24-25,29H,2,4-5,10-11,16-17H2,1H3,(H,30,32)(H,31,33)/t24-,25+/m0/s1
InChIKeyNPBLGJIZEAGKJL-LOSJGSFVSA-N
MW475.59 g/mol
LogP4.14
Rot. Bonds9

About methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate

methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate (PubChem CID 71698276) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate
PubChem CID71698276
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Namemethyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate
SMILESCOC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C28H33N3O4/c1-35-28(34)25(16-19-10-4-2-5-11-19)31-27(33)24(30-26(32)20-12-6-3-7-13-20)17-21-18-29-23-15-9-8-14-22(21)23/h3,6-9,12-15,18-19,24-25,29H,2,4-5,10-11,16-17H2,1H3,(H,30,32)(H,31,33)/t24-,25+/m0/s1
InChIKeyNPBLGJIZEAGKJL-LOSJGSFVSA-N
XLogP4.14
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate 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

Indoramin
CID 33625
N-Acetyl-L-tryptophan
CID 700653
N-Acetyltryptophan
CID 2002
Bq 788
CID 16759603
Valyltryptophan
CID 168182
MC-LW
CID 16760564
Hypaphorine
CID 442106
L-Valine, N-((1-(5-fluoropentyl)-1H-indol-3-yl)carbonyl)-3-methyl-, methyl ester
CID 129597835
Golotimod
CID 6992140
Ala-Trp
CID 85362
Indoramin hydrochloride
CID 38102
Benzotript
CID 2060890

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate (CID 71698276) is methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate is COC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate?
The InChIKey is NPBLGJIZEAGKJL-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-35-28(34)25(16-19-10-4-2-5-11-19)31-27(33)24(30-26(32)20-12-6-3-7-13-20)17-21-18-29-23-15-9-8-14-22(21)23/h3,6-9,12-15,18-19,24-25,29H,2,4-5,10-11,16-17H2,1H3,(H,30,32)(H,31,33)/t24-,25+/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate?
methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate has a molecular weight of 475.59 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-benzamido-3-(1H-indol-3-yl)propanoyl]amino]-3-cyclohexylpropanoate is sourced from PubChem (CID 71698276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).