benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C29H34N4O3 — CID 155541949

IUPACbenzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNCCCC[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H34N4O3/c30-19-9-7-16-26(18-17-25-15-8-10-20-31-25)32-28(34)27(21-23-11-3-1-4-12-23)33-29(35)36-22-24-13-5-2-6-14-24/h1-6,8,10-15,17-18,20,26-27H,7,9,16,19,21-22,30H2,(H,32,34)(H,33,35)/b18-17+/t26-,27-/m0/s1
InChIKeyKRGZEMMZXSVNPT-OMEUSSCHSA-N
MW486.62 g/mol
LogP4.25
Rot. Bonds13

About benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 155541949) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID155541949
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Namebenzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESNCCCC[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H34N4O3/c30-19-9-7-16-26(18-17-25-15-8-10-20-31-25)32-28(34)27(21-23-11-3-1-4-12-23)33-29(35)36-22-24-13-5-2-6-14-24/h1-6,8,10-15,17-18,20,26-27H,7,9,16,19,21-22,30H2,(H,32,34)(H,33,35)/b18-17+/t26-,27-/m0/s1
InChIKeyKRGZEMMZXSVNPT-OMEUSSCHSA-N
XLogP4.25
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-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 benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 155541949) is benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is NCCCC[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is KRGZEMMZXSVNPT-OMEUSSCHSA-N. The full InChI is InChI=1S/C29H34N4O3/c30-19-9-7-16-26(18-17-25-15-8-10-20-31-25)32-28(34)27(21-23-11-3-1-4-12-23)33-29(35)36-22-24-13-5-2-6-14-24/h1-6,8,10-15,17-18,20,26-27H,7,9,16,19,21-22,30H2,(H,32,34)(H,33,35)/b18-17+/t26-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 486.62 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 155541949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).