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

C54H60N6O11 — CID 160548056

IUPACbenzyl 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
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CN(C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1cccc(NC(=O)OCc2ccccc2)c1.CNc1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H29N3O5.C15H16N2O2.C12H15NO4/c1-27(2,3)35-26(33)28-21-15-13-20(14-16-21)24(31)30(4)23-12-8-11-22(17-23)29-25(32)34-18-19-9-6-5-7-10-19;1-16-13-8-5-9-14(10-13)17-15(18)19-11-12-6-3-2-4-7-12;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h5-17H,18H2,1-4H3,(H,28,33)(H,29,32);2-10,16H,11H2,1H3,(H,17,18);4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKeyQXRQDSKAMUELGV-UHFFFAOYSA-N
MW969.11 g/mol
LogP12.27
Rot. Bonds12

About 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

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 (PubChem CID 160548056) has the molecular formula C54H60N6O11 and a molecular weight of 969.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID160548056
Molecular FormulaC54H60N6O11
Molecular Weight969.11 g/mol
Exact Mass968.43
IUPAC Namebenzyl 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
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CN(C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1cccc(NC(=O)OCc2ccccc2)c1.CNc1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H29N3O5.C15H16N2O2.C12H15NO4/c1-27(2,3)35-26(33)28-21-15-13-20(14-16-21)24(31)30(4)23-12-8-11-22(17-23)29-25(32)34-18-19-9-6-5-7-10-19;1-16-13-8-5-9-14(10-13)17-15(18)19-11-12-6-3-2-4-7-12;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h5-17H,18H2,1-4H3,(H,28,33)(H,29,32);2-10,16H,11H2,1H3,(H,17,18);4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKeyQXRQDSKAMUELGV-UHFFFAOYSA-N
XLogP12.27
TPSA222.96 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500969.11
LogP ≤ 512.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515356
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-[3-[methyl(phenyl)carbamoyl]phenyl]carbamate
CID 46612138
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
benzyl 3-[4-[N-(furan-2-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]piperidin-1-yl]-2-phenylpropanoate
CID 69084298
benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate
CID 123212209
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
methyl (2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 67381463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1.CN(C(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)c1cccc(NC(=O)OCc2ccccc2)c1.CNc1cccc(NC(=O)OCc2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is QXRQDSKAMUELGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5.C15H16N2O2.C12H15NO4/c1-27(2,3)35-26(33)28-21-15-13-20(14-16-21)24(31)30(4)23-12-8-11-22(17-23)29-25(32)34-18-19-9-6-5-7-10-19;1-16-13-8-5-9-14(10-13)17-15(18)19-11-12-6-3-2-4-7-12;1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h5-17H,18H2,1-4H3,(H,28,33)(H,29,32);2-10,16H,11H2,1H3,(H,17,18);4-7H,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 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?
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 has a molecular weight of 969.11 g/mol, XLogP of 12.27, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160548056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).