benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride

C22H30ClN3O4 — CID 131722023

IUPACbenzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H](N)CCCNC(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C22H29N3O4.ClH/c1-16(18-10-12-19(28-2)13-11-18)25-21(26)20(23)9-6-14-24-22(27)29-15-17-7-4-3-5-8-17;/h3-5,7-8,10-13,16,20H,6,9,14-15,23H2,1-2H3,(H,24,27)(H,25,26);1H/t16-,20-;/m1./s1
InChIKeyINIGWAQAQROTDA-KYSFMIDTSA-N
MW435.95 g/mol
LogP3.33
Rot. Bonds10

About benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride

benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride (PubChem CID 131722023) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
PubChem CID131722023
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Namebenzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H](N)CCCNC(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C22H29N3O4.ClH/c1-16(18-10-12-19(28-2)13-11-18)25-21(26)20(23)9-6-14-24-22(27)29-15-17-7-4-3-5-8-17;/h3-5,7-8,10-13,16,20H,6,9,14-15,23H2,1-2H3,(H,24,27)(H,25,26);1H/t16-,20-;/m1./s1
InChIKeyINIGWAQAQROTDA-KYSFMIDTSA-N
XLogP3.33
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722076
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
2-amino-5-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]pentanamide
CID 81363764
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
4-amino-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 81363763
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate
CID 131722058
benzyl N-[(4R)-5-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 131722030
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
2-amino-4-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363996
[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
CID 69203656

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride (CID 131722023) is benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride is COc1ccc([C@@H](C)NC(=O)[C@H](N)CCCNC(=O)OCc2ccccc2)cc1.Cl.
What is the InChIKey of benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride?
The InChIKey is INIGWAQAQROTDA-KYSFMIDTSA-N. The full InChI is InChI=1S/C22H29N3O4.ClH/c1-16(18-10-12-19(28-2)13-11-18)25-21(26)20(23)9-6-14-24-22(27)29-15-17-7-4-3-5-8-17;/h3-5,7-8,10-13,16,20H,6,9,14-15,23H2,1-2H3,(H,24,27)(H,25,26);1H/t16-,20-;/m1./s1.
What are the key properties of benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride?
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride has a molecular weight of 435.95 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride is sourced from PubChem (CID 131722023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).