(2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide

C42H58N4O3 — CID 70069585

IUPAC(2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N(Cc1ccccc1)C1CCNCC1)N(C)CC1CCCCC1
InChIInChI=1S/C42H58N4O3/c1-32(2)27-40(45(3)29-34-13-7-4-8-14-34)41(47)44-39(28-33-19-21-38(22-20-33)49-31-36-17-11-6-12-18-36)42(48)46(37-23-25-43-26-24-37)30-35-15-9-5-10-16-35/h5-6,9-12,15-22,32,34,37,39-40,43H,4,7-8,13-14,23-31H2,1-3H3,(H,44,47)/t39-,40-/m0/s1
InChIKeyFBNNXECZNWJCFK-ZAQUEYBZSA-N
MW666.95 g/mol
LogP7.00
Rot. Bonds16

About (2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide (PubChem CID 70069585) has the molecular formula C42H58N4O3 and a molecular weight of 666.95 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide
PubChem CID70069585
Molecular FormulaC42H58N4O3
Molecular Weight666.95 g/mol
Exact Mass666.45
IUPAC Name(2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N(Cc1ccccc1)C1CCNCC1)N(C)CC1CCCCC1
InChIInChI=1S/C42H58N4O3/c1-32(2)27-40(45(3)29-34-13-7-4-8-14-34)41(47)44-39(28-33-19-21-38(22-20-33)49-31-36-17-11-6-12-18-36)42(48)46(37-23-25-43-26-24-37)30-35-15-9-5-10-16-35/h5-6,9-12,15-22,32,34,37,39-40,43H,4,7-8,13-14,23-31H2,1-3H3,(H,44,47)/t39-,40-/m0/s1
InChIKeyFBNNXECZNWJCFK-ZAQUEYBZSA-N
XLogP7.00
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide with MolForge

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Related Compounds

2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54176752
2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
CID 73198092
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide
CID 57178359
4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54398129
benzyl 2-[cyclopentylmethyl(methyl)amino]-4-methylpentanoate
CID 59978108
(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
(2S)-4-methyl-2-[methyl(3-methylbutyl)amino]-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 15487539
(2S)-N-[(2S)-1-[2-(2-hydroxyethylamino)ethylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 70298125
2-(dimethylamino)-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 54011896
(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 57224242
N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-[methyl(3-methylbutyl)amino]pentanamide
CID 54176837
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide (CID 70069585) is (2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N(Cc1ccccc1)C1CCNCC1)N(C)CC1CCCCC1.
What is the InChIKey of (2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide?
The InChIKey is FBNNXECZNWJCFK-ZAQUEYBZSA-N. The full InChI is InChI=1S/C42H58N4O3/c1-32(2)27-40(45(3)29-34-13-7-4-8-14-34)41(47)44-39(28-33-19-21-38(22-20-33)49-31-36-17-11-6-12-18-36)42(48)46(37-23-25-43-26-24-37)30-35-15-9-5-10-16-35/h5-6,9-12,15-22,32,34,37,39-40,43H,4,7-8,13-14,23-31H2,1-3H3,(H,44,47)/t39-,40-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide has a molecular weight of 666.95 g/mol, XLogP of 7.00, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[benzyl(piperidin-4-yl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[cyclohexylmethyl(methyl)amino]-4-methylpentanamide is sourced from PubChem (CID 70069585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).