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

C29H32N4O5 — CID 139400391

IUPACmethyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C29H32N4O5/c1-38-29(37)33-15-11-20(12-16-33)18-31-27(35)25-4-2-3-24(17-25)26(19-34)32-28(36)23-7-5-21(6-8-23)22-9-13-30-14-10-22/h2-10,13-14,17,20,26,34H,11-12,15-16,18-19H2,1H3,(H,31,35)(H,32,36)/t26-/m1/s1
InChIKeyXESDIZSUBGMYNC-AREMUKBSSA-N
MW516.60 g/mol
LogP3.42
Rot. Bonds8

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

methyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 139400391) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID139400391
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Namemethyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C29H32N4O5/c1-38-29(37)33-15-11-20(12-16-33)18-31-27(35)25-4-2-3-24(17-25)26(19-34)32-28(36)23-7-5-21(6-8-23)22-9-13-30-14-10-22/h2-10,13-14,17,20,26,34H,11-12,15-16,18-19H2,1H3,(H,31,35)(H,32,36)/t26-/m1/s1
InChIKeyXESDIZSUBGMYNC-AREMUKBSSA-N
XLogP3.42
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate (CID 139400391) is methyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate is COC(=O)N1CCC(CNC(=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]methyl]piperidine-1-carboxylate?
The InChIKey is XESDIZSUBGMYNC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-38-29(37)33-15-11-20(12-16-33)18-31-27(35)25-4-2-3-24(17-25)26(19-34)32-28(36)23-7-5-21(6-8-23)22-9-13-30-14-10-22/h2-10,13-14,17,20,26,34H,11-12,15-16,18-19H2,1H3,(H,31,35)(H,32,36)/t26-/m1/s1.
What are the key properties of methyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate?
methyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 3.42, 8 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]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 139400391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).