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

C26H31N3O5 — CID 58664814

IUPACbenzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H31N3O5/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,8,16-19H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyILHZMVOQCQNXTD-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.21
Rot. Bonds8

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

benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate (PubChem CID 58664814) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate
PubChem CID58664814
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Namebenzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H31N3O5/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,8,16-19H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyILHZMVOQCQNXTD-UHFFFAOYSA-N
XLogP4.21
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
CID 58664815
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-[4-[2-(methylamino)-2-oxoethyl]phenyl]but-3-ynyl]carbamate
CID 170463216
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[3-oxo-3-(4-phenylanilino)propyl]carbamate
CID 126005165
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
CID 170463464
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
CID 165430807
tert-butyl N-[3-(4-anilinoanilino)-3-oxopropyl]carbamate
CID 29265817
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[4-(phenylmethoxycarbonylamino)but-1-ynyl]naphthalen-2-yl]propanoic acid
CID 90228500
(E)-3-[4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170463080
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate (CID 58664814) is benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccc(C#CCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate?
The InChIKey is ILHZMVOQCQNXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/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,8,16-19H2,1-3H3,(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]but-3-ynyl]carbamate?
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate has a molecular weight of 465.55 g/mol, XLogP of 4.21, 8 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]but-3-ynyl]carbamate is sourced from PubChem (CID 58664814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).