benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate

C27H33N3O6 — CID 59013295

IUPACbenzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC/C=C/C[C@H](NC(=O)OCc1ccccc1)C(O)c1nc2ccccc2o1
InChIInChI=1S/C27H33N3O6/c1-27(2,3)36-25(32)28-17-11-5-8-15-21(30-26(33)34-18-19-12-6-4-7-13-19)23(31)24-29-20-14-9-10-16-22(20)35-24/h4-10,12-14,16,21,23,31H,11,15,17-18H2,1-3H3,(H,28,32)(H,30,33)/b8-5+/t21-,23?/m0/s1
InChIKeyRHCITWASWNGVLX-XUMPTRQKSA-N
MW495.58 g/mol
LogP5.02
Rot. Bonds10

About benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate

benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate (PubChem CID 59013295) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate
PubChem CID59013295
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Namebenzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCC/C=C/C[C@H](NC(=O)OCc1ccccc1)C(O)c1nc2ccccc2o1
InChIInChI=1S/C27H33N3O6/c1-27(2,3)36-25(32)28-17-11-5-8-15-21(30-26(33)34-18-19-12-6-4-7-13-19)23(31)24-29-20-14-9-10-16-22(20)35-24/h4-10,12-14,16,21,23,31H,11,15,17-18H2,1-3H3,(H,28,32)(H,30,33)/b8-5+/t21-,23?/m0/s1
InChIKeyRHCITWASWNGVLX-XUMPTRQKSA-N
XLogP5.02
TPSA122.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
CID 129383705
benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate
CID 59013250
benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 22961342
tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
CID 143584796
tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxyhexyl]carbamate
CID 59013314
tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
CID 58473861
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate (CID 59013295) is benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate is CC(C)(C)OC(=O)NCC/C=C/C[C@H](NC(=O)OCc1ccccc1)C(O)c1nc2ccccc2o1.
What is the InChIKey of benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate?
The InChIKey is RHCITWASWNGVLX-XUMPTRQKSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-27(2,3)36-25(32)28-17-11-5-8-15-21(30-26(33)34-18-19-12-6-4-7-13-19)23(31)24-29-20-14-9-10-16-22(20)35-24/h4-10,12-14,16,21,23,31H,11,15,17-18H2,1-3H3,(H,28,32)(H,30,33)/b8-5+/t21-,23?/m0/s1.
What are the key properties of benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate?
benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate has a molecular weight of 495.58 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate is sourced from PubChem (CID 59013295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).