benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H43N3O6 — CID 73293025

IUPACbenzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](/C=C/C(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H43N3O6/c1-36(2,3)45-34(42)37-24-14-13-21-30(22-23-32(40)29-19-11-6-12-20-29)38-33(41)31(25-27-15-7-4-8-16-27)39-35(43)44-26-28-17-9-5-10-18-28/h4-12,15-20,22-23,30-31H,13-14,21,24-26H2,1-3H3,(H,37,42)(H,38,41)(H,39,43)/b23-22+/t30-,31-/m0/s1
InChIKeyDLEZAMXWZBGSHT-DPNCFPARSA-N
MW613.76 g/mol
LogP6.14
Rot. Bonds15

About benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 73293025) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID73293025
Molecular FormulaC36H43N3O6
Molecular Weight613.76 g/mol
Exact Mass613.32
IUPAC Namebenzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](/C=C/C(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H43N3O6/c1-36(2,3)45-34(42)37-24-14-13-21-30(22-23-32(40)29-19-11-6-12-20-29)38-33(41)31(25-27-15-7-4-8-16-27)39-35(43)44-26-28-17-9-5-10-18-28/h4-12,15-20,22-23,30-31H,13-14,21,24-26H2,1-3H3,(H,37,42)(H,38,41)(H,39,43)/b23-22+/t30-,31-/m0/s1
InChIKeyDLEZAMXWZBGSHT-DPNCFPARSA-N
XLogP6.14
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 73293025) is benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC[C@@H](/C=C/C(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is DLEZAMXWZBGSHT-DPNCFPARSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-36(2,3)45-34(42)37-24-14-13-21-30(22-23-32(40)29-19-11-6-12-20-29)38-33(41)31(25-27-15-7-4-8-16-27)39-35(43)44-26-28-17-9-5-10-18-28/h4-12,15-20,22-23,30-31H,13-14,21,24-26H2,1-3H3,(H,37,42)(H,38,41)(H,39,43)/b23-22+/t30-,31-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 613.76 g/mol, XLogP of 6.14, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(E,4S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-phenyloct-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 73293025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).