(2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide

C32H39N3O2 — CID 67438825

IUPAC(2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@H](CN(C)c2c[nH]c3ccccc23)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C32H39N3O2/c1-5-11-23(2)22-37-27-18-16-26(17-19-27)30(34-32(36)24(3)25-12-7-6-8-13-25)21-35(4)31-20-33-29-15-10-9-14-28(29)31/h6-10,12-20,23-24,30,33H,5,11,21-22H2,1-4H3,(H,34,36)/t23?,24-,30-/m0/s1
InChIKeyGXGJNEMHIAYGQJ-ULJPADSLSA-N
MW497.68 g/mol
LogP7.08
Rot. Bonds12

About (2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide

(2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide (PubChem CID 67438825) has the molecular formula C32H39N3O2 and a molecular weight of 497.68 g/mol. Its IUPAC name is (2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
PubChem CID67438825
Molecular FormulaC32H39N3O2
Molecular Weight497.68 g/mol
Exact Mass497.30
IUPAC Name(2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@H](CN(C)c2c[nH]c3ccccc23)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C32H39N3O2/c1-5-11-23(2)22-37-27-18-16-26(17-19-27)30(34-32(36)24(3)25-12-7-6-8-13-25)21-35(4)31-20-33-29-15-10-9-14-28(29)31/h6-10,12-20,23-24,30,33H,5,11,21-22H2,1-4H3,(H,34,36)/t23?,24-,30-/m0/s1
InChIKeyGXGJNEMHIAYGQJ-ULJPADSLSA-N
XLogP7.08
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-aminopropylamino)-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 75631226
N-[(1R)-2-hydroxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propyl]-2-phenylpropanamide
CID 140569565
(2S)-2-amino-3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 51355030
(2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 67437012
N-[[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 129058692
(2S)-N-[(1R)-2-amino-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-phenylpropanamide
CID 51354470
N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide
CID 129058709
tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
CID 162652578
(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 162664171
2-[[1H-indol-3-yl(methyl)amino]methyl]-3-methylbutanoic acid
CID 115250269
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941
N-[1-(1H-indol-3-yl)propan-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 2827377

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide (CID 67438825) is (2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide is CCCC(C)COc1ccc([C@H](CN(C)c2c[nH]c3ccccc23)NC(=O)[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide?
The InChIKey is GXGJNEMHIAYGQJ-ULJPADSLSA-N. The full InChI is InChI=1S/C32H39N3O2/c1-5-11-23(2)22-37-27-18-16-26(17-19-27)30(34-32(36)24(3)25-12-7-6-8-13-25)21-35(4)31-20-33-29-15-10-9-14-28(29)31/h6-10,12-20,23-24,30,33H,5,11,21-22H2,1-4H3,(H,34,36)/t23?,24-,30-/m0/s1.
What are the key properties of (2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide?
(2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide has a molecular weight of 497.68 g/mol, XLogP of 7.08, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide is sourced from PubChem (CID 67438825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).