(2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide

C26H40N4O4 — CID 122466781

IUPAC(2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
SMILESCC(=O)N(C)C(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCCCC1
InChIInChI=1S/C26H40N4O4/c1-18(2)16-22(24(32)27-19(3)26(34)30-14-10-7-11-15-30)28-25(33)23(29(5)20(4)31)17-21-12-8-6-9-13-21/h6,8-9,12-13,18-19,22-23H,7,10-11,14-17H2,1-5H3,(H,27,32)(H,28,33)/t19-,22-,23?/m0/s1
InChIKeyWXDJCUORDBYFTC-ZKZAAWJASA-N
MW472.63 g/mol
LogP2.12
Rot. Bonds10

About (2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide

(2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide (PubChem CID 122466781) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is (2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
PubChem CID122466781
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC Name(2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
SMILESCC(=O)N(C)C(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCCCC1
InChIInChI=1S/C26H40N4O4/c1-18(2)16-22(24(32)27-19(3)26(34)30-14-10-7-11-15-30)28-25(33)23(29(5)20(4)31)17-21-12-8-6-9-13-21/h6,8-9,12-13,18-19,22-23H,7,10-11,14-17H2,1-5H3,(H,27,32)(H,28,33)/t19-,22-,23?/m0/s1
InChIKeyWXDJCUORDBYFTC-ZKZAAWJASA-N
XLogP2.12
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol
CID 162051730
(2S)-2-[acetyl(methyl)amino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);bis(2-methylpropane);propan-2-ol
CID 161360325
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-phenylpropanamide;azane;ethane;ethylbenzene;formaldehyde;methanamine;2-methylbutane;bis(2-methylpropane);propan-2-ol
CID 159338407
(2S,5S)-5-[[(2S)-2-[acetyl(methyl)amino]-4-methylpentanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-oxo-6-phenyl-2-propan-2-ylhexanamide
CID 159569187
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 175863468
(2R)-2-(dimethylamino)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-phenylpropanamide
CID 95302963
(2S)-1-[(2S)-2-[[(2S)-2-[acetyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoyl]-N-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide;azane;ethane;ethylbenzene;formaldehyde;methanamine;bis(2-methylbutane);propan-2-ol
CID 160826392
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
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
(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
CID 122466776
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
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide (CID 122466781) is (2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide is CC(=O)N(C)C(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCCCC1.
What is the InChIKey of (2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide?
The InChIKey is WXDJCUORDBYFTC-ZKZAAWJASA-N. The full InChI is InChI=1S/C26H40N4O4/c1-18(2)16-22(24(32)27-19(3)26(34)30-14-10-7-11-15-30)28-25(33)23(29(5)20(4)31)17-21-12-8-6-9-13-21/h6,8-9,12-13,18-19,22-23H,7,10-11,14-17H2,1-5H3,(H,27,32)(H,28,33)/t19-,22-,23?/m0/s1.
What are the key properties of (2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide?
(2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide has a molecular weight of 472.63 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[acetyl(methyl)amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide is sourced from PubChem (CID 122466781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).