benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate

C30H30N2O6S — CID 101007079

IUPACbenzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate
SMILESCC(C)(C)OC(=O)N(N(Cc1ccccc1)C(=O)OCc1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C30H30N2O6S/c1-30(2,3)38-29(34)32(39(35,36)27-20-12-18-25-17-10-11-19-26(25)27)31(21-23-13-6-4-7-14-23)28(33)37-22-24-15-8-5-9-16-24/h4-20H,21-22H2,1-3H3
InChIKeyFGQHPLZMLRJAHC-UHFFFAOYSA-N
MW546.65 g/mol
LogP6.52
Rot. Bonds6

About benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate

benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate (PubChem CID 101007079) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate
PubChem CID101007079
Molecular FormulaC30H30N2O6S
Molecular Weight546.65 g/mol
Exact Mass546.18
IUPAC Namebenzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate
SMILESCC(C)(C)OC(=O)N(N(Cc1ccccc1)C(=O)OCc1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C30H30N2O6S/c1-30(2,3)38-29(34)32(39(35,36)27-20-12-18-25-17-10-11-19-26(25)27)31(21-23-13-6-4-7-14-23)28(33)37-22-24-15-8-5-9-16-24/h4-20H,21-22H2,1-3H3
InChIKeyFGQHPLZMLRJAHC-UHFFFAOYSA-N
XLogP6.52
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[methyl(naphthalen-1-ylsulfonyl)amino]acetate
CID 3787664
benzyl (2R)-2-[chlorosulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920145
benzyl N-anilino-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 15499636
(2S)-2-[benzyl(naphthalen-1-ylsulfonyl)amino]-3-methylbutanoic acid
CID 10810829
tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate
CID 54337575
tert-butyl N-[2-[(6-methoxy-3-pyridinyl)-naphthalen-1-ylsulfonylamino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 90803836
tert-butyl N-[benzoyl(benzyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 12030176
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl (2R)-2-[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920072
tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate
CID 134918783
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate
CID 10741624

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate (CID 101007079) is benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate is CC(C)(C)OC(=O)N(N(Cc1ccccc1)C(=O)OCc1ccccc1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate?
The InChIKey is FGQHPLZMLRJAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-30(2,3)38-29(34)32(39(35,36)27-20-12-18-25-17-10-11-19-26(25)27)31(21-23-13-6-4-7-14-23)28(33)37-22-24-15-8-5-9-16-24/h4-20H,21-22H2,1-3H3.
What are the key properties of benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate?
benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate has a molecular weight of 546.65 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate is sourced from PubChem (CID 101007079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).