butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C31H47N3O7S — CID 90027964

IUPACbutan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O.CCC(C)N.COC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C19H26O3.C8H10N2O4S.C4H11N/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6;1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7;1-3-4(2)5/h7,9,14,16-17H,1,8,10H2,2-6H3;2-5H,9H2,1H3,(H,10,11);4H,3,5H2,1-2H3
InChIKeyOFIAPVWZTNBAJN-UHFFFAOYSA-N
MW605.80 g/mol
LogP5.06
Rot. Bonds8

About butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 90027964) has the molecular formula C31H47N3O7S and a molecular weight of 605.80 g/mol. Its IUPAC name is butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID90027964
Molecular FormulaC31H47N3O7S
Molecular Weight605.80 g/mol
Exact Mass605.31
IUPAC Namebutan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O.CCC(C)N.COC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C19H26O3.C8H10N2O4S.C4H11N/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6;1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7;1-3-4(2)5/h7,9,14,16-17H,1,8,10H2,2-6H3;2-5H,9H2,1H3,(H,10,11);4H,3,5H2,1-2H3
InChIKeyOFIAPVWZTNBAJN-UHFFFAOYSA-N
XLogP5.06
TPSA167.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 90027964) is butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O.CCC(C)N.COC(=O)NS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is OFIAPVWZTNBAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3.C8H10N2O4S.C4H11N/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6;1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7;1-3-4(2)5/h7,9,14,16-17H,1,8,10H2,2-6H3;2-5H,9H2,1H3,(H,10,11);4H,3,5H2,1-2H3.
What are the key properties of butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 605.80 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 90027964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).