1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride

C25H41ClN4O4 — CID 52994035

IUPAC1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)C(C)C)cc1.Cl
InChIInChI=1S/C25H40N4O4.ClH/c1-16(2)14-21(26)25(32)29-12-10-19(11-13-29)23(30)28-22(17(3)4)24(31)27-15-18-6-8-20(33-5)9-7-18;/h6-9,16-17,19,21-22H,10-15,26H2,1-5H3,(H,27,31)(H,28,30);1H/t21-,22-;/m0./s1
InChIKeySJKLPPOUENUYFJ-VROPFNGYSA-N
MW497.08 g/mol
LogP2.49
Rot. Bonds10

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

1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride (PubChem CID 52994035) has the molecular formula C25H41ClN4O4 and a molecular weight of 497.08 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
PubChem CID52994035
Molecular FormulaC25H41ClN4O4
Molecular Weight497.08 g/mol
Exact Mass496.28
IUPAC Name1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
SMILESCOc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)C(C)C)cc1.Cl
InChIInChI=1S/C25H40N4O4.ClH/c1-16(2)14-21(26)25(32)29-12-10-19(11-13-29)23(30)28-22(17(3)4)24(31)27-15-18-6-8-20(33-5)9-7-18;/h6-9,16-17,19,21-22H,10-15,26H2,1-5H3,(H,27,31)(H,28,30);1H/t21-,22-;/m0./s1
InChIKeySJKLPPOUENUYFJ-VROPFNGYSA-N
XLogP2.49
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.08
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride (CID 52994035) is 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride is COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)C(C)C)cc1.Cl.
What is the InChIKey of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is SJKLPPOUENUYFJ-VROPFNGYSA-N. The full InChI is InChI=1S/C25H40N4O4.ClH/c1-16(2)14-21(26)25(32)29-12-10-19(11-13-29)23(30)28-22(17(3)4)24(31)27-15-18-6-8-20(33-5)9-7-18;/h6-9,16-17,19,21-22H,10-15,26H2,1-5H3,(H,27,31)(H,28,30);1H/t21-,22-;/m0./s1.
What are the key properties of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride?
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 497.08 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 52994035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).