(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide

C31H45N3O3 — CID 70298628

IUPAC(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N1CCCCC1
InChIInChI=1S/C31H45N3O3/c1-23(2)20-28(34-18-10-7-11-19-34)30(36)32-27(29(35)33-31(3,4)5)21-24-14-16-26(17-15-24)37-22-25-12-8-6-9-13-25/h6,8-9,12-17,23,27-28H,7,10-11,18-22H2,1-5H3,(H,32,36)(H,33,35)/t27-,28-/m0/s1
InChIKeyGFTADHIRGGFRFY-NSOVKSMOSA-N
MW507.72 g/mol
LogP5.11
Rot. Bonds11

About (2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide

(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide (PubChem CID 70298628) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide
PubChem CID70298628
Molecular FormulaC31H45N3O3
Molecular Weight507.72 g/mol
Exact Mass507.35
IUPAC Name(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N1CCCCC1
InChIInChI=1S/C31H45N3O3/c1-23(2)20-28(34-18-10-7-11-19-34)30(36)32-27(29(35)33-31(3,4)5)21-24-14-16-26(17-15-24)37-22-25-12-8-6-9-13-25/h6,8-9,12-17,23,27-28H,7,10-11,18-22H2,1-5H3,(H,32,36)(H,33,35)/t27-,28-/m0/s1
InChIKeyGFTADHIRGGFRFY-NSOVKSMOSA-N
XLogP5.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[(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
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 70059723
N-[1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-(2,3-dihydropyran-4-ylideneamino)-4-methylpentanamide
CID 57105634
(2R)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-tert-butylcyclohexyl)-methylamino]-4-methylpentanamide
CID 57178359
(2R)-4-methyl-2-morpholin-4-yl-N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-thiomorpholin-4-ylethylamino)propan-2-yl]pentanamide
CID 57234869
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 70058887
tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70061106
(2S)-N-tert-butyl-2-[[(2S)-2-(3-methylbutylamino)-3-pyridin-4-ylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanamide
CID 10152874
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide (CID 70298628) is (2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NC(C)(C)C)N1CCCCC1.
What is the InChIKey of (2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide?
The InChIKey is GFTADHIRGGFRFY-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H45N3O3/c1-23(2)20-28(34-18-10-7-11-19-34)30(36)32-27(29(35)33-31(3,4)5)21-24-14-16-26(17-15-24)37-22-25-12-8-6-9-13-25/h6,8-9,12-17,23,27-28H,7,10-11,18-22H2,1-5H3,(H,32,36)(H,33,35)/t27-,28-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide?
(2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide has a molecular weight of 507.72 g/mol, XLogP of 5.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-piperidin-1-ylpentanamide is sourced from PubChem (CID 70298628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).