(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide

C32H45N3O4 — CID 57270353

IUPAC(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC1CCOCC1)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C32H45N3O4/c1-24(2)21-29(33-27-15-19-38-20-16-27)31(36)34-30(32(37)35-17-7-4-8-18-35)22-25-11-13-28(14-12-25)39-23-26-9-5-3-6-10-26/h3,5-6,9-14,24,27,29-30,33H,4,7-8,15-23H2,1-2H3,(H,34,36)/t29-,30+/m0/s1
InChIKeyOWUSDNQFISSCEK-XZWHSSHBSA-N
MW535.73 g/mol
LogP4.49
Rot. Bonds12

About (2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide

(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide (PubChem CID 57270353) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is (2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
PubChem CID57270353
Molecular FormulaC32H45N3O4
Molecular Weight535.73 g/mol
Exact Mass535.34
IUPAC Name(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC1CCOCC1)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1
InChIInChI=1S/C32H45N3O4/c1-24(2)21-29(33-27-15-19-38-20-16-27)31(36)34-30(32(37)35-17-7-4-8-18-35)22-25-11-13-28(14-12-25)39-23-26-9-5-3-6-10-26/h3,5-6,9-14,24,27,29-30,33H,4,7-8,15-23H2,1-2H3,(H,34,36)/t29-,30+/m0/s1
InChIKeyOWUSDNQFISSCEK-XZWHSSHBSA-N
XLogP4.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 70059723
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]pentanamide
CID 70060885
2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54176752
4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54398129
2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
CID 73198092
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-[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
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethylamino)propan-2-yl]pentanamide
CID 70058887
(2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide
CID 56990017
N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
CID 70064708
(2R)-2-(dimethylamino)-4-methyl-N-[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
CID 57106465

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
The IUPAC name of (2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide (CID 57270353) is (2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide is CC(C)C[C@H](NC1CCOCC1)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
The InChIKey is OWUSDNQFISSCEK-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-24(2)21-29(33-27-15-19-38-20-16-27)31(36)34-30(32(37)35-17-7-4-8-18-35)22-25-11-13-28(14-12-25)39-23-26-9-5-3-6-10-26/h3,5-6,9-14,24,27,29-30,33H,4,7-8,15-23H2,1-2H3,(H,34,36)/t29-,30+/m0/s1.
What are the key properties of (2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide?
(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide has a molecular weight of 535.73 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide is sourced from PubChem (CID 57270353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).