benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate

C27H34N2O5 — CID 57413999

IUPACbenzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/C=C/CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O5/c1-27(2,3)34-26(32)29-23(19-21-13-7-4-8-14-21)24(30)17-11-6-12-18-28-25(31)33-20-22-15-9-5-10-16-22/h4-5,7-11,13-17,23H,6,12,18-20H2,1-3H3,(H,28,31)(H,29,32)/b17-11+/t23-/m0/s1
InChIKeyXLXGPLFELFBXDJ-HZUJZGFBSA-N
MW466.58 g/mol
LogP4.95
Rot. Bonds11

About benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate

benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate (PubChem CID 57413999) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate
PubChem CID57413999
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Namebenzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/C=C/CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O5/c1-27(2,3)34-26(32)29-23(19-21-13-7-4-8-14-21)24(30)17-11-6-12-18-28-25(31)33-20-22-15-9-5-10-16-22/h4-5,7-11,13-17,23H,6,12,18-20H2,1-3H3,(H,28,31)(H,29,32)/b17-11+/t23-/m0/s1
InChIKeyXLXGPLFELFBXDJ-HZUJZGFBSA-N
XLogP4.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl (8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-9-phenylnon-5-enoate
CID 91354533
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate
CID 177428679
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl N-[(4R)-5-[[(E,2S)-5-(methylamino)-5-oxo-1-phenylpent-3-en-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 71717699
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate?
The IUPAC name of benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate (CID 57413999) is benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate.
What is the SMILES notation for benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate?
The canonical SMILES for benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/C=C/CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate?
The InChIKey is XLXGPLFELFBXDJ-HZUJZGFBSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-27(2,3)34-26(32)29-23(19-21-13-7-4-8-14-21)24(30)17-11-6-12-18-28-25(31)33-20-22-15-9-5-10-16-22/h4-5,7-11,13-17,23H,6,12,18-20H2,1-3H3,(H,28,31)(H,29,32)/b17-11+/t23-/m0/s1.
What are the key properties of benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate?
benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate has a molecular weight of 466.58 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-8-phenyloct-4-enyl]carbamate is sourced from PubChem (CID 57413999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).