methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate

C25H39N5O5 — CID 71069096

IUPACmethyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate
SMILESCOC(=O)N[C@H]1CC2CCC(NC(=O)c3cnn(/C=C/C(C)(C)C(N)=O)c3OCC(C)C)C(C2)C1
InChIInChI=1S/C25H39N5O5/c1-15(2)14-35-22-19(13-27-30(22)9-8-25(3,4)23(26)32)21(31)29-20-7-6-16-10-17(20)12-18(11-16)28-24(33)34-5/h8-9,13,15-18,20H,6-7,10-12,14H2,1-5H3,(H2,26,32)(H,28,33)(H,29,31)/b9-8+/t16?,17?,18-,20?/m0/s1
InChIKeyHGUUMZKFGWZKHX-KSKRMUTISA-N
MW489.62 g/mol
LogP2.93
Rot. Bonds9

About methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate

methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate (PubChem CID 71069096) has the molecular formula C25H39N5O5 and a molecular weight of 489.62 g/mol. Its IUPAC name is methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate
PubChem CID71069096
Molecular FormulaC25H39N5O5
Molecular Weight489.62 g/mol
Exact Mass489.30
IUPAC Namemethyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate
SMILESCOC(=O)N[C@H]1CC2CCC(NC(=O)c3cnn(/C=C/C(C)(C)C(N)=O)c3OCC(C)C)C(C2)C1
InChIInChI=1S/C25H39N5O5/c1-15(2)14-35-22-19(13-27-30(22)9-8-25(3,4)23(26)32)21(31)29-20-7-6-16-10-17(20)12-18(11-16)28-24(33)34-5/h8-9,13,15-18,20H,6-7,10-12,14H2,1-5H3,(H2,26,32)(H,28,33)(H,29,31)/b9-8+/t16?,17?,18-,20?/m0/s1
InChIKeyHGUUMZKFGWZKHX-KSKRMUTISA-N
XLogP2.93
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate?
The IUPAC name of methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate (CID 71069096) is methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate.
What is the SMILES notation for methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate?
The canonical SMILES for methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate is COC(=O)N[C@H]1CC2CCC(NC(=O)c3cnn(/C=C/C(C)(C)C(N)=O)c3OCC(C)C)C(C2)C1.
What is the InChIKey of methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate?
The InChIKey is HGUUMZKFGWZKHX-KSKRMUTISA-N. The full InChI is InChI=1S/C25H39N5O5/c1-15(2)14-35-22-19(13-27-30(22)9-8-25(3,4)23(26)32)21(31)29-20-7-6-16-10-17(20)12-18(11-16)28-24(33)34-5/h8-9,13,15-18,20H,6-7,10-12,14H2,1-5H3,(H2,26,32)(H,28,33)(H,29,31)/b9-8+/t16?,17?,18-,20?/m0/s1.
What are the key properties of methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate?
methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate has a molecular weight of 489.62 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-6-[[1-[(E)-4-amino-3,3-dimethyl-4-oxobut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carbonyl]amino]-3-bicyclo[3.3.1]nonanyl]carbamate is sourced from PubChem (CID 71069096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).