benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride

C22H30ClN3O5 — CID 131722076

IUPACbenzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
SMILESCOc1ccc([C@H](CO)NC(=O)[C@H](N)CCCNC(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C22H29N3O5.ClH/c1-29-18-11-9-17(10-12-18)20(14-26)25-21(27)19(23)8-5-13-24-22(28)30-15-16-6-3-2-4-7-16;/h2-4,6-7,9-12,19-20,26H,5,8,13-15,23H2,1H3,(H,24,28)(H,25,27);1H/t19-,20+;/m1./s1
InChIKeyLUOUQWSCMKEINJ-FDOHDBATSA-N
MW451.95 g/mol
LogP2.30
Rot. Bonds11

About benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride

benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride (PubChem CID 131722076) has the molecular formula C22H30ClN3O5 and a molecular weight of 451.95 g/mol. Its IUPAC name is benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
PubChem CID131722076
Molecular FormulaC22H30ClN3O5
Molecular Weight451.95 g/mol
Exact Mass451.19
IUPAC Namebenzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
SMILESCOc1ccc([C@H](CO)NC(=O)[C@H](N)CCCNC(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C22H29N3O5.ClH/c1-29-18-11-9-17(10-12-18)20(14-26)25-21(27)19(23)8-5-13-24-22(28)30-15-16-6-3-2-4-7-16;/h2-4,6-7,9-12,19-20,26H,5,8,13-15,23H2,1H3,(H,24,28)(H,25,27);1H/t19-,20+;/m1./s1
InChIKeyLUOUQWSCMKEINJ-FDOHDBATSA-N
XLogP2.30
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate
CID 131722058
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
(2S)-2,5-diamino-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]pentanamide
CID 141009341
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
(2R)-2-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid
CID 139896071
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
2-amino-N-(2-hydroxy-1-phenylethyl)hexanamide
CID 63183660

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride (CID 131722076) is benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride is COc1ccc([C@H](CO)NC(=O)[C@H](N)CCCNC(=O)OCc2ccccc2)cc1.Cl.
What is the InChIKey of benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride?
The InChIKey is LUOUQWSCMKEINJ-FDOHDBATSA-N. The full InChI is InChI=1S/C22H29N3O5.ClH/c1-29-18-11-9-17(10-12-18)20(14-26)25-21(27)19(23)8-5-13-24-22(28)30-15-16-6-3-2-4-7-16;/h2-4,6-7,9-12,19-20,26H,5,8,13-15,23H2,1H3,(H,24,28)(H,25,27);1H/t19-,20+;/m1./s1.
What are the key properties of benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride?
benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride has a molecular weight of 451.95 g/mol, XLogP of 2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride is sourced from PubChem (CID 131722076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).