methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate

C37H39N3O3 — CID 163492343

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc([C@H]2CCCC(NC(C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C37H39N3O3/c1-24(31-15-8-10-26-9-3-4-13-32(26)31)39-30-12-7-11-28(21-30)25-17-19-27(20-18-25)36(41)40-35(37(42)43-2)22-29-23-38-34-16-6-5-14-33(29)34/h3-6,8-10,13-20,23-24,28,30,35,38-39H,7,11-12,21-22H2,1-2H3,(H,40,41)/t24?,28-,30?,35+/m0/s1
InChIKeyCNSWZPHRVPUSAP-ZCWSQCNTSA-N
MW573.74 g/mol
LogP7.21
Rot. Bonds9

About methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate (PubChem CID 163492343) has the molecular formula C37H39N3O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate
PubChem CID163492343
Molecular FormulaC37H39N3O3
Molecular Weight573.74 g/mol
Exact Mass573.30
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc([C@H]2CCCC(NC(C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C37H39N3O3/c1-24(31-15-8-10-26-9-3-4-13-32(26)31)39-30-12-7-11-28(21-30)25-17-19-27(20-18-25)36(41)40-35(37(42)43-2)22-29-23-38-34-16-6-5-14-33(29)34/h3-6,8-10,13-20,23-24,28,30,35,38-39H,7,11-12,21-22H2,1-2H3,(H,40,41)/t24?,28-,30?,35+/m0/s1
InChIKeyCNSWZPHRVPUSAP-ZCWSQCNTSA-N
XLogP7.21
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.74
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]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

tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate
CID 68778639
N-hydroxy-4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 42624000
2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid
CID 59617292
ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate
CID 59617388
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide
CID 42623590
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride
CID 68781435
4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]-N-(oxolan-3-ylmethoxy)benzamide
CID 74823297
N-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cycloheptyl]phenyl]acetamide
CID 59617302
[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methanol
CID 42624182

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate (CID 163492343) is methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc([C@H]2CCCC(NC(C)c3cccc4ccccc34)C2)cc1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate?
The InChIKey is CNSWZPHRVPUSAP-ZCWSQCNTSA-N. The full InChI is InChI=1S/C37H39N3O3/c1-24(31-15-8-10-26-9-3-4-13-32(26)31)39-30-12-7-11-28(21-30)25-17-19-27(20-18-25)36(41)40-35(37(42)43-2)22-29-23-38-34-16-6-5-14-33(29)34/h3-6,8-10,13-20,23-24,28,30,35,38-39H,7,11-12,21-22H2,1-2H3,(H,40,41)/t24?,28-,30?,35+/m0/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate has a molecular weight of 573.74 g/mol, XLogP of 7.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[(1S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate is sourced from PubChem (CID 163492343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).