benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C26H35N3O6 — CID 3136508

IUPACbenzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H35N3O6/c1-26(2,3)35-24(31)27-17-9-8-12-22(23(30)28-20-13-15-21(33-4)16-14-20)29-25(32)34-18-19-10-6-5-7-11-19/h5-7,10-11,13-16,22H,8-9,12,17-18H2,1-4H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyKMWUCULNKGFBFZ-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.62
Rot. Bonds11

About benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 3136508) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID3136508
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Namebenzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H35N3O6/c1-26(2,3)35-24(31)27-17-9-8-12-22(23(30)28-20-13-15-21(33-4)16-14-20)29-25(32)34-18-19-10-6-5-7-11-19/h5-7,10-11,13-16,22H,8-9,12,17-18H2,1-4H3,(H,27,31)(H,28,30)(H,29,32)
InChIKeyKMWUCULNKGFBFZ-UHFFFAOYSA-N
XLogP4.62
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 3136508) is benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is COc1ccc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is KMWUCULNKGFBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-26(2,3)35-24(31)27-17-9-8-12-22(23(30)28-20-13-15-21(33-4)16-14-20)29-25(32)34-18-19-10-6-5-7-11-19/h5-7,10-11,13-16,22H,8-9,12,17-18H2,1-4H3,(H,27,31)(H,28,30)(H,29,32).
What are the key properties of benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 485.58 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-methoxyanilino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 3136508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).