benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate

C35H41BrN2O6 — CID 67440665

IUPACbenzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate
SMILESC=CCOc1cccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CN(C(=O)OCc2ccccc2)C2(c3cccc(Br)c3)CC2)c1
InChIInChI=1S/C35H41BrN2O6/c1-5-19-42-29-16-9-13-26(20-29)21-30(37-32(40)44-34(2,3)4)31(39)23-38(33(41)43-24-25-11-7-6-8-12-25)35(17-18-35)27-14-10-15-28(36)22-27/h5-16,20,22,30-31,39H,1,17-19,21,23-24H2,2-4H3,(H,37,40)/t30-,31+/m0/s1
InChIKeyVJODBOKUSOUGHN-IOWSJCHKSA-N
MW665.63 g/mol
LogP7.14
Rot. Bonds13

About benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate

benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate (PubChem CID 67440665) has the molecular formula C35H41BrN2O6 and a molecular weight of 665.63 g/mol. Its IUPAC name is benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate
PubChem CID67440665
Molecular FormulaC35H41BrN2O6
Molecular Weight665.63 g/mol
Exact Mass664.21
IUPAC Namebenzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate
SMILESC=CCOc1cccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CN(C(=O)OCc2ccccc2)C2(c3cccc(Br)c3)CC2)c1
InChIInChI=1S/C35H41BrN2O6/c1-5-19-42-29-16-9-13-26(20-29)21-30(37-32(40)44-34(2,3)4)31(39)23-38(33(41)43-24-25-11-7-6-8-12-25)35(17-18-35)27-14-10-15-28(36)22-27/h5-16,20,22,30-31,39H,1,17-19,21,23-24H2,2-4H3,(H,37,40)/t30-,31+/m0/s1
InChIKeyVJODBOKUSOUGHN-IOWSJCHKSA-N
XLogP7.14
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.63
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]-N-[(4-propan-2-yl-2-pyridinyl)methyl]carbamate
CID 69224535
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
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
benzyl N-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butyl]-N-[(2S)-2-methylbutyl]carbamate
CID 166867622
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
tert-butyl N-[(2S,3R)-1-(3-bromophenyl)-3-hydroxy-7-methyl-5-oxooctan-2-yl]carbamate
CID 11597116
tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
tert-butyl N-[(2S,3R)-4-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 86622358
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91254054

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate?
The IUPAC name of 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) is benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate.
What is the SMILES notation for benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate?
The canonical SMILES for benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate is C=CCOc1cccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CN(C(=O)OCc2ccccc2)C2(c3cccc(Br)c3)CC2)c1.
What is the InChIKey of benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate?
The InChIKey is VJODBOKUSOUGHN-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H41BrN2O6/c1-5-19-42-29-16-9-13-26(20-29)21-30(37-32(40)44-34(2,3)4)31(39)23-38(33(41)43-24-25-11-7-6-8-12-25)35(17-18-35)27-14-10-15-28(36)22-27/h5-16,20,22,30-31,39H,1,17-19,21,23-24H2,2-4H3,(H,37,40)/t30-,31+/m0/s1.
What are the key properties of benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate?
benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate has a molecular weight of 665.63 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(3-bromophenyl)cyclopropyl]-N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enoxyphenyl)butyl]carbamate is sourced from PubChem (CID 67440665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).