(2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide

C28H41N3O3 — CID 67437012

IUPAC(2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
SMILESCCCC(C)COc1ccc([C@@H](CNC(=O)[C@@H](N)C(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C28H41N3O3/c1-6-10-20(4)18-34-24-15-13-23(14-16-24)25(17-30-28(33)26(29)19(2)3)31-27(32)21(5)22-11-8-7-9-12-22/h7-9,11-16,19-21,25-26H,6,10,17-18,29H2,1-5H3,(H,30,33)(H,31,32)/t20?,21-,25+,26-/m0/s1
InChIKeyFAAXINXQFMQPCE-GIQRMZBGSA-N
MW467.65 g/mol
LogP4.56
Rot. Bonds13

About (2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide

(2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide (PubChem CID 67437012) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
PubChem CID67437012
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Name(2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
SMILESCCCC(C)COc1ccc([C@@H](CNC(=O)[C@@H](N)C(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C28H41N3O3/c1-6-10-20(4)18-34-24-15-13-23(14-16-24)25(17-30-28(33)26(29)19(2)3)31-27(32)21(5)22-11-8-7-9-12-22/h7-9,11-16,19-21,25-26H,6,10,17-18,29H2,1-5H3,(H,30,33)(H,31,32)/t20?,21-,25+,26-/m0/s1
InChIKeyFAAXINXQFMQPCE-GIQRMZBGSA-N
XLogP4.56
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 51355030
N-[2-(2-aminopropylamino)-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 75631226
(2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide
CID 67438225
N-[(2R)-2-[(2-iodo-2-phenylacetyl)amino]-2-[4-(2-methylpentoxy)phenyl]ethyl]propanamide
CID 129058709
(2S)-N-[(1R)-2-amino-1-[4-[(2S)-2-methylbutoxy]phenyl]ethyl]-2-phenylpropanamide
CID 51354470
N-[(1R)-2-hydroxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propyl]-2-phenylpropanamide
CID 140569565
N-[[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 129058692
(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide
CID 67436806
(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 162664171
(2S)-N-[(1R)-2-[1H-indol-3-yl(methyl)amino]-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 67438825
tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
CID 162652578
N-benzylformamide;methyl 2-[4-(2-methylpentoxy)phenyl]propanoate
CID 169109476

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide (CID 67437012) is (2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide is CCCC(C)COc1ccc([C@@H](CNC(=O)[C@@H](N)C(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide?
The InChIKey is FAAXINXQFMQPCE-GIQRMZBGSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-6-10-20(4)18-34-24-15-13-23(14-16-24)25(17-30-28(33)26(29)19(2)3)31-27(32)21(5)22-11-8-7-9-12-22/h7-9,11-16,19-21,25-26H,6,10,17-18,29H2,1-5H3,(H,30,33)(H,31,32)/t20?,21-,25+,26-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide?
(2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide has a molecular weight of 467.65 g/mol, XLogP of 4.56, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[(2S)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide is sourced from PubChem (CID 67437012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).