methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate

C28H30N4O5 — CID 139400406

IUPACmethyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C28H30N4O5/c1-37-28(36)32-15-11-24(12-16-32)30-27(35)23-4-2-3-22(17-23)25(18-33)31-26(34)21-7-5-19(6-8-21)20-9-13-29-14-10-20/h2-10,13-14,17,24-25,33H,11-12,15-16,18H2,1H3,(H,30,35)(H,31,34)/t25-/m1/s1
InChIKeyGKKIGWFSHHJSMM-RUZDIDTESA-N
MW502.57 g/mol
LogP3.17
Rot. Bonds7

About methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate

methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 139400406) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID139400406
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Namemethyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C28H30N4O5/c1-37-28(36)32-15-11-24(12-16-32)30-27(35)23-4-2-3-22(17-23)25(18-33)31-26(34)21-7-5-19(6-8-21)20-9-13-29-14-10-20/h2-10,13-14,17,24-25,33H,11-12,15-16,18H2,1H3,(H,30,35)(H,31,34)/t25-/m1/s1
InChIKeyGKKIGWFSHHJSMM-RUZDIDTESA-N
XLogP3.17
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 170951287
methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392498
N-[(3-fluorophenyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134474999
methyl 4-[(3-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 86841427
2-methylpropyl 4-(pyridine-4-carbonylamino)piperidine-1-carboxylate
CID 108562438
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
methyl 4-[[3-(5-phenylpyrazol-1-yl)benzoyl]amino]piperidine-1-carboxylate
CID 47897961
2-methylpropyl 4-[(4-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 108559390
N-[1-(2,2-diphenylacetyl)piperidin-4-yl]pyridine-4-carboxamide
CID 108556851
N-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]benzamide
CID 134801898
butyl 4-(pyridine-4-carbonylamino)piperidine-1-carboxylate
CID 108562444
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate (CID 139400406) is methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1.
What is the InChIKey of methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is GKKIGWFSHHJSMM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N4O5/c1-37-28(36)32-15-11-24(12-16-32)30-27(35)23-4-2-3-22(17-23)25(18-33)31-26(34)21-7-5-19(6-8-21)20-9-13-29-14-10-20/h2-10,13-14,17,24-25,33H,11-12,15-16,18H2,1H3,(H,30,35)(H,31,34)/t25-/m1/s1.
What are the key properties of methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate?
methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139400406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).