benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C25H33N3O5 — CID 26478439

IUPACbenzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C25H33N3O5/c1-25(2,3)33-23(30)26-17-11-10-16-21(22(29)27-20-14-8-5-9-15-20)28-24(31)32-18-19-12-6-4-7-13-19/h4-9,12-15,21H,10-11,16-18H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/t21-/m0/s1
InChIKeyOUTCFAZKPUZQJY-NRFANRHFSA-N
MW455.56 g/mol
LogP4.62
Rot. Bonds10

About benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 26478439) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID26478439
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Namebenzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C25H33N3O5/c1-25(2,3)33-23(30)26-17-11-10-16-21(22(29)27-20-14-8-5-9-15-20)28-24(31)32-18-19-12-6-4-7-13-19/h4-9,12-15,21H,10-11,16-18H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/t21-/m0/s1
InChIKeyOUTCFAZKPUZQJY-NRFANRHFSA-N
XLogP4.62
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 26478439) is benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is OUTCFAZKPUZQJY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-25(2,3)33-23(30)26-17-11-10-16-21(22(29)27-20-14-8-5-9-15-20)28-24(31)32-18-19-12-6-4-7-13-19/h4-9,12-15,21H,10-11,16-18H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 26478439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).