1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride

C26H35ClN4O4 — CID 52994066

IUPAC1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
SMILESCOc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.Cl
InChIInChI=1S/C26H34N4O4.ClH/c1-18(24(31)28-17-21-10-6-7-11-23(21)34-2)29-25(32)20-12-14-30(15-13-20)26(33)22(27)16-19-8-4-3-5-9-19;/h3-11,18,20,22H,12-17,27H2,1-2H3,(H,28,31)(H,29,32);1H/t18-,22-;/m0./s1
InChIKeyCESYEWGZLQLJKS-COBSGTNCSA-N
MW503.04 g/mol
LogP2.05
Rot. Bonds9

About 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride

1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride (PubChem CID 52994066) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
PubChem CID52994066
Molecular FormulaC26H35ClN4O4
Molecular Weight503.04 g/mol
Exact Mass502.23
IUPAC Name1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
SMILESCOc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.Cl
InChIInChI=1S/C26H34N4O4.ClH/c1-18(24(31)28-17-21-10-6-7-11-23(21)34-2)29-25(32)20-12-14-30(15-13-20)26(33)22(27)16-19-8-4-3-5-9-19;/h3-11,18,20,22H,12-17,27H2,1-2H3,(H,28,31)(H,29,32);1H/t18-,22-;/m0./s1
InChIKeyCESYEWGZLQLJKS-COBSGTNCSA-N
XLogP2.05
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.04
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-amino-3-phenylpropanoyl)-N-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 3816360
1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 3727242
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163355667
(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52993906
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890
1-[(2S)-2-amino-3-phenylpropanoyl]-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide;hydrochloride
CID 119287834
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]piperidine-4-carboxamide
CID 40872505
1-(benzenesulfonyl)-N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-3-carboxamide
CID 73259233
methyl (2S)-2-[[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidine-4-carbonyl]amino]propanoate
CID 7091644
N-[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 18159105
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119826529

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride (CID 52994066) is 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride is COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1.Cl.
What is the InChIKey of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is CESYEWGZLQLJKS-COBSGTNCSA-N. The full InChI is InChI=1S/C26H34N4O4.ClH/c1-18(24(31)28-17-21-10-6-7-11-23(21)34-2)29-25(32)20-12-14-30(15-13-20)26(33)22(27)16-19-8-4-3-5-9-19;/h3-11,18,20,22H,12-17,27H2,1-2H3,(H,28,31)(H,29,32);1H/t18-,22-;/m0./s1.
What are the key properties of 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride?
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 503.04 g/mol, XLogP of 2.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 52994066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).