(2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate

C38H54N2O7 — CID 89390819

IUPAC(2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate
SMILESC=CCCCCOc1ccccc1COC(=O)N(CCCC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCC[C@H]1OCC[C@H]1CC
InChIInChI=1S/C38H54N2O7/c1-4-7-9-16-24-44-35-20-14-13-19-32(35)29-47-38(43)40(23-15-8-5-2)28-34(41)33(27-30-17-11-10-12-18-30)39-37(42)46-26-22-36-31(6-3)21-25-45-36/h4-5,10-14,17-20,31,33-34,36,41H,1-2,6-9,15-16,21-29H2,3H3,(H,39,42)/t31-,33+,34-,36-/m1/s1
InChIKeyAFTUZCMTMOGFMN-CSXBGTNYSA-N
MW650.86 g/mol
LogP7.23
Rot. Bonds22

About (2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate

(2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate (PubChem CID 89390819) has the molecular formula C38H54N2O7 and a molecular weight of 650.86 g/mol. Its IUPAC name is (2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate.

Molecular Properties

Compound Name(2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate
PubChem CID89390819
Molecular FormulaC38H54N2O7
Molecular Weight650.86 g/mol
Exact Mass650.39
IUPAC Name(2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate
SMILESC=CCCCCOc1ccccc1COC(=O)N(CCCC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCC[C@H]1OCC[C@H]1CC
InChIInChI=1S/C38H54N2O7/c1-4-7-9-16-24-44-35-20-14-13-19-32(35)29-47-38(43)40(23-15-8-5-2)28-34(41)33(27-30-17-11-10-12-18-30)39-37(42)46-26-22-36-31(6-3)21-25-45-36/h4-5,10-14,17-20,31,33-34,36,41H,1-2,6-9,15-16,21-29H2,3H3,(H,39,42)/t31-,33+,34-,36-/m1/s1
InChIKeyAFTUZCMTMOGFMN-CSXBGTNYSA-N
XLogP7.23
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.86
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-[3-hydroxy-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23574370
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-pent-4-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 58779281
(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 164754362
5-(aminomethylphosphanyl)-4,4-dimethylpentanenitrile;2,3-dipropyloxolane;(3-hydroxy-1-phenylhept-6-en-2-yl)carbamic acid;toluene
CID 142012153
[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[hex-5-enyl-(3-prop-2-enoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 58779201
benzyl N-[(2S,3R)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10190666
butyl N-[(2S,3S,4S)-3,4-dihydroxy-1-phenyl-4-[(2S)-pyrrolidin-2-yl]butan-2-yl]carbamate
CID 91309503
benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 508285
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-[cyclohexyl-[(3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]carbamate
CID 10142337
pent-4-enyl N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 21043064

Frequently Asked Questions

What is the IUPAC name of (2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate?
The IUPAC name of (2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate (CID 89390819) is (2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate.
What is the SMILES notation for (2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate?
The canonical SMILES for (2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate is C=CCCCCOc1ccccc1COC(=O)N(CCCC=C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCC[C@H]1OCC[C@H]1CC.
What is the InChIKey of (2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate?
The InChIKey is AFTUZCMTMOGFMN-CSXBGTNYSA-N. The full InChI is InChI=1S/C38H54N2O7/c1-4-7-9-16-24-44-35-20-14-13-19-32(35)29-47-38(43)40(23-15-8-5-2)28-34(41)33(27-30-17-11-10-12-18-30)39-37(42)46-26-22-36-31(6-3)21-25-45-36/h4-5,10-14,17-20,31,33-34,36,41H,1-2,6-9,15-16,21-29H2,3H3,(H,39,42)/t31-,33+,34-,36-/m1/s1.
What are the key properties of (2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate?
(2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate has a molecular weight of 650.86 g/mol, XLogP of 7.23, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hex-5-enoxyphenyl)methyl N-[(2R,3S)-3-[2-[(2R,3R)-3-ethyloxolan-2-yl]ethoxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-pent-4-enylcarbamate is sourced from PubChem (CID 89390819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).