benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride

C27H39ClN4O6 — CID 18647617

IUPACbenzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
SMILESCl.NC[C@@H](O)CC(=O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H38N4O6.ClH/c28-19-24(32)18-25(33)29-14-7-8-16-31(27(35)37-21-23-12-5-2-6-13-23)17-9-15-30-26(34)36-20-22-10-3-1-4-11-22;/h1-6,10-13,24,32H,7-9,14-21,28H2,(H,29,33)(H,30,34);1H/t24-;/m0./s1
InChIKeyZENZDJIKVROPIH-JIDHJSLPSA-N
MW551.08 g/mol
LogP2.97
Rot. Bonds16

About benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride

benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride (PubChem CID 18647617) has the molecular formula C27H39ClN4O6 and a molecular weight of 551.08 g/mol. Its IUPAC name is benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
PubChem CID18647617
Molecular FormulaC27H39ClN4O6
Molecular Weight551.08 g/mol
Exact Mass550.26
IUPAC Namebenzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
SMILESCl.NC[C@@H](O)CC(=O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H38N4O6.ClH/c28-19-24(32)18-25(33)29-14-7-8-16-31(27(35)37-21-23-12-5-2-6-13-23)17-9-15-30-26(34)36-20-22-10-3-1-4-11-22;/h1-6,10-13,24,32H,7-9,14-21,28H2,(H,29,33)(H,30,34);1H/t24-;/m0./s1
InChIKeyZENZDJIKVROPIH-JIDHJSLPSA-N
XLogP2.97
TPSA143.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.08
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride with MolForge

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Related Compounds

benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate
CID 19883631
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
[(3S)-7-(diaminomethylideneamino)-1-oxo-1-[[2-oxo-2-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butylamino]ethyl]amino]heptan-3-yl] acetate
CID 18598666
benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride
CID 70399223
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 15916886
benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 11103740
benzyl N-[4-[[2-amino-11-(diaminomethylideneamino)-1-hydroxy-4-oxoundecyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 57249032
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride (CID 18647617) is benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride is Cl.NC[C@@H](O)CC(=O)NCCCCN(CCCNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride?
The InChIKey is ZENZDJIKVROPIH-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H38N4O6.ClH/c28-19-24(32)18-25(33)29-14-7-8-16-31(27(35)37-21-23-12-5-2-6-13-23)17-9-15-30-26(34)36-20-22-10-3-1-4-11-22;/h1-6,10-13,24,32H,7-9,14-21,28H2,(H,29,33)(H,30,34);1H/t24-;/m0./s1.
What are the key properties of benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride?
benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride has a molecular weight of 551.08 g/mol, XLogP of 2.97, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[(3S)-4-amino-3-hydroxybutanoyl]amino]butyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate;hydrochloride is sourced from PubChem (CID 18647617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).