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

C29H35ClN4O3 — CID 174231921

IUPACbenzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
SMILESCl.NCCCC[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H34N4O3.ClH/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);1H/b18-17+;/t26-,27-;/m0./s1
InChIKeyTYXYCVNYEPBVIE-HUWKNPDNSA-N
MW523.08 g/mol
LogP4.67
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;hydrochloride

benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride (PubChem CID 174231921) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 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;hydrochloride.

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;hydrochloride
PubChem CID174231921
Molecular FormulaC29H35ClN4O3
Molecular Weight523.08 g/mol
Exact Mass522.24
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;hydrochloride
SMILESCl.NCCCC[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H34N4O3.ClH/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);1H/b18-17+;/t26-,27-;/m0./s1
InChIKeyTYXYCVNYEPBVIE-HUWKNPDNSA-N
XLogP4.67
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.08
LogP ≤ 54.67
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;hydrochloride with MolForge

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Related Compounds

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benzyl N-[1-[[1-[(6-amino-1-oxohexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
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CID 6478282
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CID 1131245
benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 6478199
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CID 73350441
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CID 7408212
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CID 18636016
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CID 23652148
benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate
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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;hydrochloride?
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;hydrochloride (CID 174231921) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is TYXYCVNYEPBVIE-HUWKNPDNSA-N. The full InChI is InChI=1S/C29H34N4O3.ClH/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);1H/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;hydrochloride?
benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride has a molecular weight of 523.08 g/mol, XLogP of 4.67, 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;hydrochloride is sourced from PubChem (CID 174231921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).