N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide

C38H54N4O2 — CID 54142002

IUPACN-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NC(Cc1ccc(NCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C38H54N4O2/c1-27(2)23-34(42(9)26-30-15-19-31(20-16-30)37(3,4)5)36(44)40-33(35(43)41-38(6,7)8)24-28-17-21-32(22-18-28)39-25-29-13-11-10-12-14-29/h10-22,27,33-34,39H,23-26H2,1-9H3,(H,40,44)(H,41,43)
InChIKeyOBSWGGRTUGZZBD-UHFFFAOYSA-N
MW598.88 g/mol
LogP7.08
Rot. Bonds13

About N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide

N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide (PubChem CID 54142002) has the molecular formula C38H54N4O2 and a molecular weight of 598.88 g/mol. Its IUPAC name is N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide.

Molecular Properties

Compound NameN-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
PubChem CID54142002
Molecular FormulaC38H54N4O2
Molecular Weight598.88 g/mol
Exact Mass598.42
IUPAC NameN-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NC(Cc1ccc(NCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C38H54N4O2/c1-27(2)23-34(42(9)26-30-15-19-31(20-16-30)37(3,4)5)36(44)40-33(35(43)41-38(6,7)8)24-28-17-21-32(22-18-28)39-25-29-13-11-10-12-14-29/h10-22,27,33-34,39H,23-26H2,1-9H3,(H,40,44)(H,41,43)
InChIKeyOBSWGGRTUGZZBD-UHFFFAOYSA-N
XLogP7.08
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.88
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
CID 70298126
(2R)-N-[(2S)-1-[2-(benzylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
CID 57090919
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(propan-2-yl)amino]pentanamide
CID 57177271
N-[2-(tert-butylamino)-2-oxoethyl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide
CID 156842456
3-[4-(benzylamino)phenyl]-N-tert-butyl-2-[[2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]propanamide
CID 10311810
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide
CID 57178359
N-benzyl-2-[4-[(4-tert-butylphenyl)methylamino]phenyl]-N-methylacetamide
CID 42852735
(2S)-N-[(2S)-1-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 70070353
N-tert-butyl-2-[(4-tert-butylphenyl)methylamino]-3-(4-phenylmethoxyphenyl)propanamide
CID 18352019
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
tert-butyl N-[(2S)-1-[[(2S)-1-(tert-butylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 70298868
tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 175800813

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide?
The IUPAC name of N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide (CID 54142002) is N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide.
What is the SMILES notation for N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide?
The canonical SMILES for N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide is CC(C)CC(C(=O)NC(Cc1ccc(NCc2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide?
The InChIKey is OBSWGGRTUGZZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4O2/c1-27(2)23-34(42(9)26-30-15-19-31(20-16-30)37(3,4)5)36(44)40-33(35(43)41-38(6,7)8)24-28-17-21-32(22-18-28)39-25-29-13-11-10-12-14-29/h10-22,27,33-34,39H,23-26H2,1-9H3,(H,40,44)(H,41,43).
What are the key properties of N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide?
N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide has a molecular weight of 598.88 g/mol, XLogP of 7.08, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(benzylamino)phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]-2-[(4-tert-butylphenyl)methyl-methylamino]-4-methylpentanamide is sourced from PubChem (CID 54142002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).