N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide

C35H54N4O3 — CID 54389172

IUPACN-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
SMILESCC(C)CCN(CC(C)(C)NC(=O)C(CC(C)C)NC(=O)N1CCCCCC1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C35H54N4O3/c1-27(2)19-22-39(30-17-14-18-31(24-30)42-25-29-15-10-9-11-16-29)26-35(5,6)37-33(40)32(23-28(3)4)36-34(41)38-20-12-7-8-13-21-38/h9-11,14-18,24,27-28,32H,7-8,12-13,19-23,25-26H2,1-6H3,(H,36,41)(H,37,40)
InChIKeyVFKJCSWJORIDTN-UHFFFAOYSA-N
MW578.84 g/mol
LogP7.01
Rot. Bonds14

About N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide

N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide (PubChem CID 54389172) has the molecular formula C35H54N4O3 and a molecular weight of 578.84 g/mol. Its IUPAC name is N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
PubChem CID54389172
Molecular FormulaC35H54N4O3
Molecular Weight578.84 g/mol
Exact Mass578.42
IUPAC NameN-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
SMILESCC(C)CCN(CC(C)(C)NC(=O)C(CC(C)C)NC(=O)N1CCCCCC1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C35H54N4O3/c1-27(2)19-22-39(30-17-14-18-31(24-30)42-25-29-15-10-9-11-16-29)26-35(5,6)37-33(40)32(23-28(3)4)36-34(41)38-20-12-7-8-13-21-38/h9-11,14-18,24,27-28,32H,7-8,12-13,19-23,25-26H2,1-6H3,(H,36,41)(H,37,40)
InChIKeyVFKJCSWJORIDTN-UHFFFAOYSA-N
XLogP7.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 90975181
N-[4-methyl-1-[[1-[(2-methylpropan-2-yl)oxy]-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 18711790
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494
N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
CID 70064708
4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54398129
benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate
CID 54440666
1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011906
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70061106
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide
CID 70298628
N-[(2S)-4-methyl-1-[[(2S)-1-[3-(4-methylpiperazin-1-yl)propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 70061137
N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylhydrazinyl)propan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]piperidine-1-carboxamide
CID 118731992
tert-butyl (2S)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-[4-(pyridin-3-ylmethoxy)phenyl]propanoate
CID 70060611

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide?
The IUPAC name of N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide (CID 54389172) is N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide?
The canonical SMILES for N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide is CC(C)CCN(CC(C)(C)NC(=O)C(CC(C)C)NC(=O)N1CCCCCC1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide?
The InChIKey is VFKJCSWJORIDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N4O3/c1-27(2)19-22-39(30-17-14-18-31(24-30)42-25-29-15-10-9-11-16-29)26-35(5,6)37-33(40)32(23-28(3)4)36-34(41)38-20-12-7-8-13-21-38/h9-11,14-18,24,27-28,32H,7-8,12-13,19-23,25-26H2,1-6H3,(H,36,41)(H,37,40).
What are the key properties of N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide?
N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide has a molecular weight of 578.84 g/mol, XLogP of 7.01, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide is sourced from PubChem (CID 54389172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).