butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate

C35H48N2O6S — CID 129027501

IUPACbutyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
SMILESCCCCOC(=O)c1ccc(N(CC2CC3C=CC2C3)C(=O)CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OCCCC
InChIInChI=1S/C35H48N2O6S/c1-7-9-15-42-32-21-30(13-14-31(32)35(39)43-16-10-8-2)37(22-29-20-27-11-12-28(29)19-27)33(38)23-36(6)44(40,41)34-25(4)17-24(3)18-26(34)5/h11-14,17-18,21,27-29H,7-10,15-16,19-20,22-23H2,1-6H3
InChIKeyFURBJUMUQGOLAV-UHFFFAOYSA-N
MW624.84 g/mol
LogP6.61
Rot. Bonds15

About butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate

butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate (PubChem CID 129027501) has the molecular formula C35H48N2O6S and a molecular weight of 624.84 g/mol. Its IUPAC name is butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate.

Molecular Properties

Compound Namebutyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
PubChem CID129027501
Molecular FormulaC35H48N2O6S
Molecular Weight624.84 g/mol
Exact Mass624.32
IUPAC Namebutyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
SMILESCCCCOC(=O)c1ccc(N(CC2CC3C=CC2C3)C(=O)CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OCCCC
InChIInChI=1S/C35H48N2O6S/c1-7-9-15-42-32-21-30(13-14-31(32)35(39)43-16-10-8-2)37(22-29-20-27-11-12-28(29)19-27)33(38)23-36(6)44(40,41)34-25(4)17-24(3)18-26(34)5/h11-14,17-18,21,27-29H,7-10,15-16,19-20,22-23H2,1-6H3
InChIKeyFURBJUMUQGOLAV-UHFFFAOYSA-N
XLogP6.61
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.84
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
CID 118554196
ethyl 1-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
CID 2197064
2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 7439655
butyl 2-butoxy-4-[(4-cyclohexylphenyl)methyl-[2-[phosphanylmethyl-(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzoate
CID 88580371
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate
CID 118543138
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
butyl 4-amino-2-methylbenzoate
CID 45089758
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(4-methoxyphenyl)-N-methylacetamide
CID 100795184

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate?
The IUPAC name of butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate (CID 129027501) is butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate.
What is the SMILES notation for butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate?
The canonical SMILES for butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate is CCCCOC(=O)c1ccc(N(CC2CC3C=CC2C3)C(=O)CN(C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OCCCC.
What is the InChIKey of butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate?
The InChIKey is FURBJUMUQGOLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O6S/c1-7-9-15-42-32-21-30(13-14-31(32)35(39)43-16-10-8-2)37(22-29-20-27-11-12-28(29)19-27)33(38)23-36(6)44(40,41)34-25(4)17-24(3)18-26(34)5/h11-14,17-18,21,27-29H,7-10,15-16,19-20,22-23H2,1-6H3.
What are the key properties of butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate?
butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate has a molecular weight of 624.84 g/mol, XLogP of 6.61, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-bicyclo[2.2.1]hept-5-enylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate is sourced from PubChem (CID 129027501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).