benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride

C32H47ClN2O4 — CID 68846044

IUPACbenzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride
SMILESC=CCOCC[C@@H](C)C[C@H](N)[C@H](O)CN(C(=O)OCc1ccccc1)C1(c2cccc(C(C)(C)C)c2)CC1.Cl
InChIInChI=1S/C32H46N2O4.ClH/c1-6-18-37-19-15-24(2)20-28(33)29(35)22-34(30(36)38-23-25-11-8-7-9-12-25)32(16-17-32)27-14-10-13-26(21-27)31(3,4)5;/h6-14,21,24,28-29,35H,1,15-20,22-23,33H2,2-5H3;1H/t24-,28+,29-;/m1./s1
InChIKeyKDIJSKKQVICMPC-SZZRBMOZSA-N
MW559.19 g/mol
LogP6.34
Rot. Bonds14

About benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride

benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride (PubChem CID 68846044) has the molecular formula C32H47ClN2O4 and a molecular weight of 559.19 g/mol. Its IUPAC name is benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride
PubChem CID68846044
Molecular FormulaC32H47ClN2O4
Molecular Weight559.19 g/mol
Exact Mass558.32
IUPAC Namebenzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride
SMILESC=CCOCC[C@@H](C)C[C@H](N)[C@H](O)CN(C(=O)OCc1ccccc1)C1(c2cccc(C(C)(C)C)c2)CC1.Cl
InChIInChI=1S/C32H46N2O4.ClH/c1-6-18-37-19-15-24(2)20-28(33)29(35)22-34(30(36)38-23-25-11-8-7-9-12-25)32(16-17-32)27-14-10-13-26(21-27)31(3,4)5;/h6-14,21,24,28-29,35H,1,15-20,22-23,33H2,2-5H3;1H/t24-,28+,29-;/m1./s1
InChIKeyKDIJSKKQVICMPC-SZZRBMOZSA-N
XLogP6.34
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.19
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enylphenyl)butyl]-N-[1-(3-propan-2-ylphenyl)cyclopropyl]carbamate
CID 67439327
benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate
CID 67440665
benzyl N-methyl-N-(1-phenyl-3-prop-2-enoxypropan-2-yl)carbamate
CID 11371197
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
benzyl 3-tert-butylbenzoate
CID 59132221
3-O-benzyl 1-O-(3-methylbutyl) 2,2-diphenylpropanedioate
CID 174949009
benzyl N-(2-methylhex-5-en-2-yl)-N-prop-2-enylcarbamate
CID 118230381
benzyl N-(2-amino-3,3-dimethylbutanoyl)-N-[(1S)-1-phenylethyl]carbamate
CID 57133848
benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078512
benzyl N-(1-formylcyclopropyl)-N-methylcarbamate
CID 129285103
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride (CID 68846044) is benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride is C=CCOCC[C@@H](C)C[C@H](N)[C@H](O)CN(C(=O)OCc1ccccc1)C1(c2cccc(C(C)(C)C)c2)CC1.Cl.
What is the InChIKey of benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride?
The InChIKey is KDIJSKKQVICMPC-SZZRBMOZSA-N. The full InChI is InChI=1S/C32H46N2O4.ClH/c1-6-18-37-19-15-24(2)20-28(33)29(35)22-34(30(36)38-23-25-11-8-7-9-12-25)32(16-17-32)27-14-10-13-26(21-27)31(3,4)5;/h6-14,21,24,28-29,35H,1,15-20,22-23,33H2,2-5H3;1H/t24-,28+,29-;/m1./s1.
What are the key properties of benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride?
benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride has a molecular weight of 559.19 g/mol, XLogP of 6.34, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S,5S)-3-amino-2-hydroxy-5-methyl-7-prop-2-enoxyheptyl]-N-[1-(3-tert-butylphenyl)cyclopropyl]carbamate;hydrochloride is sourced from PubChem (CID 68846044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).