pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H29N3O5 — CID 5289091

IUPACpyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1cccnc1
InChIInChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1
InChIKeyQCUBCTPTNWPFBC-ZEQRLZLVSA-N
MW475.55 g/mol
LogP2.60
Rot. Bonds12

About pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 5289091) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID5289091
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Namepyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1cccnc1
InChIInChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1
InChIKeyQCUBCTPTNWPFBC-ZEQRLZLVSA-N
XLogP2.60
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 5289091) is pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QCUBCTPTNWPFBC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 475.55 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 5289091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).