(2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid

C25H31N3O6 — CID 67570229

IUPAC(2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid
SMILESCOc1ccc(CC(NC(=O)c2ccc(CN)cc2)C(=O)[C@H](OC2CCNCC2)C(=O)O)cc1
InChIInChI=1S/C25H31N3O6/c1-33-19-8-4-16(5-9-19)14-21(28-24(30)18-6-2-17(15-26)3-7-18)22(29)23(25(31)32)34-20-10-12-27-13-11-20/h2-9,20-21,23,27H,10-15,26H2,1H3,(H,28,30)(H,31,32)/t21?,23-/m0/s1
InChIKeyKQVUNBIKJWUJII-YANBTOMASA-N
MW469.54 g/mol
LogP1.29
Rot. Bonds11

About (2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid

(2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid (PubChem CID 67570229) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is (2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid.

Molecular Properties

Compound Name(2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid
PubChem CID67570229
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name(2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid
SMILESCOc1ccc(CC(NC(=O)c2ccc(CN)cc2)C(=O)[C@H](OC2CCNCC2)C(=O)O)cc1
InChIInChI=1S/C25H31N3O6/c1-33-19-8-4-16(5-9-19)14-21(28-24(30)18-6-2-17(15-26)3-7-18)22(29)23(25(31)32)34-20-10-12-27-13-11-20/h2-9,20-21,23,27H,10-15,26H2,1H3,(H,28,30)(H,31,32)/t21?,23-/m0/s1
InChIKeyKQVUNBIKJWUJII-YANBTOMASA-N
XLogP1.29
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(1-aminoethoxycarbonyliminomethyl)pyridine-2-carbonyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid
CID 67650785
(2-piperidin-4-yloxyacetyl) 2-[(4-carbamimidoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 18925439
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
4-(aminomethyl)-N-[1-(4-methoxyphenyl)pentyl]benzamide
CID 119318120
4-(aminomethyl)-N-piperidin-4-ylbenzamide
CID 110463043
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate
CID 143522331
3-[1-[(2S)-3-(4-methoxyphenyl)-2-[(2-piperidin-4-yloxyacetyl)amino]propanoyl]piperidin-4-yl]propanoic acid
CID 54409774
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155
4-(aminomethyl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]benzamide;hydrochloride
CID 119273373
4-methoxy-N-(1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl)benzamide
CID 5021960

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid?
The IUPAC name of (2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid (CID 67570229) is (2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid.
What is the SMILES notation for (2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid?
The canonical SMILES for (2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid is COc1ccc(CC(NC(=O)c2ccc(CN)cc2)C(=O)[C@H](OC2CCNCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid?
The InChIKey is KQVUNBIKJWUJII-YANBTOMASA-N. The full InChI is InChI=1S/C25H31N3O6/c1-33-19-8-4-16(5-9-19)14-21(28-24(30)18-6-2-17(15-26)3-7-18)22(29)23(25(31)32)34-20-10-12-27-13-11-20/h2-9,20-21,23,27H,10-15,26H2,1H3,(H,28,30)(H,31,32)/t21?,23-/m0/s1.
What are the key properties of (2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid?
(2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid has a molecular weight of 469.54 g/mol, XLogP of 1.29, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[4-(aminomethyl)benzoyl]amino]-5-(4-methoxyphenyl)-3-oxo-2-piperidin-4-yloxypentanoic acid is sourced from PubChem (CID 67570229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).