tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate

C31H45N3O5 — CID 162652578

IUPACtert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H45N3O5/c1-8-12-22(2)21-38-26-17-15-25(16-18-26)27(33-28(35)23(3)24-13-10-9-11-14-24)29(36)32-19-20-34(7)30(37)39-31(4,5)6/h9-11,13-18,22-23,27H,8,12,19-21H2,1-7H3,(H,32,36)(H,33,35)/t22?,23-,27+/m0/s1
InChIKeyUSVALEWREOTVPQ-ROHDMLMOSA-N
MW539.72 g/mol
LogP5.45
Rot. Bonds13

About tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate (PubChem CID 162652578) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
PubChem CID162652578
Molecular FormulaC31H45N3O5
Molecular Weight539.72 g/mol
Exact Mass539.34
IUPAC Nametert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H45N3O5/c1-8-12-22(2)21-38-26-17-15-25(16-18-26)27(33-28(35)23(3)24-13-10-9-11-14-24)29(36)32-19-20-34(7)30(37)39-31(4,5)6/h9-11,13-18,22-23,27H,8,12,19-21H2,1-7H3,(H,32,36)(H,33,35)/t22?,23-,27+/m0/s1
InChIKeyUSVALEWREOTVPQ-ROHDMLMOSA-N
XLogP5.45
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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)-2-amino-3-methyl-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]butanamide
CID 51355030
(2S)-N-[(1R)-1-[4-(2-methylpentoxy)phenyl]-2-[methyl(pyridin-4-yl)amino]ethyl]-2-phenylpropanamide
CID 67436806
N-[2-(2-aminopropylamino)-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
CID 75631226
(2S)-N-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 162664171
(2R)-2-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl]-2-phenylpropanamide
CID 170640585
(2S)-N-[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-(2-phenylpropanoylamino)ethyl]pyrrolidine-2-carboxamide
CID 67438225
(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-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate
CID 86935295
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111665115
benzhydryl 3-[4-[amino-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]methyl]phenoxy]-2-aminooxypropanoate
CID 123484213

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate (CID 162652578) is tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate is CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate?
The InChIKey is USVALEWREOTVPQ-ROHDMLMOSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-8-12-22(2)21-38-26-17-15-25(16-18-26)27(33-28(35)23(3)24-13-10-9-11-14-24)29(36)32-19-20-34(7)30(37)39-31(4,5)6/h9-11,13-18,22-23,27H,8,12,19-21H2,1-7H3,(H,32,36)(H,33,35)/t22?,23-,27+/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate has a molecular weight of 539.72 g/mol, XLogP of 5.45, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 162652578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).