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

C38H48N2O5 — CID 67439327

IUPACbenzyl 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
SMILESC=CCc1cccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CN(C(=O)OCc2ccccc2)C2(c3cccc(C(C)C)c3)CC2)c1
InChIInChI=1S/C38H48N2O5/c1-7-13-28-16-11-17-30(22-28)23-33(39-35(42)45-37(4,5)6)34(41)25-40(36(43)44-26-29-14-9-8-10-15-29)38(20-21-38)32-19-12-18-31(24-32)27(2)3/h7-12,14-19,22,24,27,33-34,41H,1,13,20-21,23,25-26H2,2-6H3,(H,39,42)/t33-,34-/m0/s1
InChIKeyMHWQNKPMVBWLTF-HEVIKAOCSA-N
MW612.81 g/mol
LogP7.66
Rot. Bonds13

About 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

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 (PubChem CID 67439327) has the molecular formula C38H48N2O5 and a molecular weight of 612.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID67439327
Molecular FormulaC38H48N2O5
Molecular Weight612.81 g/mol
Exact Mass612.36
IUPAC Namebenzyl 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
SMILESC=CCc1cccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CN(C(=O)OCc2ccccc2)C2(c3cccc(C(C)C)c3)CC2)c1
InChIInChI=1S/C38H48N2O5/c1-7-13-28-16-11-17-30(22-28)23-33(39-35(42)45-37(4,5)6)34(41)25-40(36(43)44-26-29-14-9-8-10-15-29)38(20-21-38)32-19-12-18-31(24-32)27(2)3/h7-12,14-19,22,24,27,33-34,41H,1,13,20-21,23,25-26H2,2-6H3,(H,39,42)/t33-,34-/m0/s1
InChIKeyMHWQNKPMVBWLTF-HEVIKAOCSA-N
XLogP7.66
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate
CID 69235104
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,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
tert-butyl N-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
CID 10142337
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)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohex-3-en-1-yl]amino]butan-2-yl]carbamate
CID 143117053
tert-butyl (2S)-1-[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-phenylmethoxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 131714416
benzyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59692156
tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate
CID 68698097

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCc1cccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CN(C(=O)OCc2ccccc2)C2(c3cccc(C(C)C)c3)CC2)c1.
What is the InChIKey of 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?
The InChIKey is MHWQNKPMVBWLTF-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H48N2O5/c1-7-13-28-16-11-17-30(22-28)23-33(39-35(42)45-37(4,5)6)34(41)25-40(36(43)44-26-29-14-9-8-10-15-29)38(20-21-38)32-19-12-18-31(24-32)27(2)3/h7-12,14-19,22,24,27,33-34,41H,1,13,20-21,23,25-26H2,2-6H3,(H,39,42)/t33-,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 612.81 g/mol, XLogP of 7.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67439327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).