benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate

C26H35N3O5 — CID 58664815

IUPACbenzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(CCCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-25(32)28-18-16-23(30)29-22-14-12-20(13-15-22)9-7-8-17-27-24(31)33-19-21-10-5-4-6-11-21/h4-6,10-15H,7-9,16-19H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyRYXUESGVOXLSHK-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.79
Rot. Bonds11

About benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate

benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate (PubChem CID 58664815) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
PubChem CID58664815
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Namebenzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(CCCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-25(32)28-18-16-23(30)29-22-14-12-20(13-15-22)9-7-8-17-27-24(31)33-19-21-10-5-4-6-11-21/h4-6,10-15H,7-9,16-19H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyRYXUESGVOXLSHK-UHFFFAOYSA-N
XLogP4.79
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.79
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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Related Compounds

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate
CID 58664814
benzyl N-[3-oxo-3-(4-phenylanilino)propyl]carbamate
CID 126005165
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
CID 165430807
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate
CID 19996313
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate
CID 59750553

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate (CID 58664815) is benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(CCCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate?
The InChIKey is RYXUESGVOXLSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-26(2,3)34-25(32)28-18-16-23(30)29-22-14-12-20(13-15-22)9-7-8-17-27-24(31)33-19-21-10-5-4-6-11-21/h4-6,10-15H,7-9,16-19H2,1-3H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate?
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate is sourced from PubChem (CID 58664815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).