benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate

C26H27N3O5 — CID 138515500

IUPACbenzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C26H27N3O5/c1-26(2,3)34-25(32)28-20-14-12-19(13-15-20)23(30)27-21-10-7-11-22(16-21)29-24(31)33-17-18-8-5-4-6-9-18/h4-16H,17H2,1-3H3,(H,27,30)(H,28,32)(H,29,31)
InChIKeyNXVBFSLYCOPBSZ-UHFFFAOYSA-N
MW461.52 g/mol
LogP6.03
Rot. Bonds6

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

benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate (PubChem CID 138515500) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
PubChem CID138515500
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Namebenzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C26H27N3O5/c1-26(2,3)34-25(32)28-20-14-12-19(13-15-20)23(30)27-21-10-7-11-22(16-21)29-24(31)33-17-18-8-5-4-6-9-18/h4-16H,17H2,1-3H3,(H,27,30)(H,28,32)(H,29,31)
InChIKeyNXVBFSLYCOPBSZ-UHFFFAOYSA-N
XLogP6.03
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515356
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
benzyl N-[3-(methylamino)phenyl]carbamate;benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 160548056
tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
CID 26245474
tert-butyl N-[4-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55901961
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[4-[(3-sulfamoylphenyl)carbamoyl]phenyl]carbamate
CID 9068676
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate?
The IUPAC name of benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate (CID 138515500) is benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate?
The InChIKey is NXVBFSLYCOPBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-26(2,3)34-25(32)28-20-14-12-19(13-15-20)23(30)27-21-10-7-11-22(16-21)29-24(31)33-17-18-8-5-4-6-9-18/h4-16H,17H2,1-3H3,(H,27,30)(H,28,32)(H,29,31).
What are the key properties of benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate?
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate has a molecular weight of 461.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 138515500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).