1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide

C22H38N4O4S — CID 89073901

IUPAC1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide
SMILESC=C(/C=C\C(CC)NC(=O)C1CCC(NS(=O)(=O)C(C)C)CC1)N1CCCC1C(N)=O
InChIInChI=1S/C22H38N4O4S/c1-5-18(11-8-16(4)26-14-6-7-20(26)21(23)27)24-22(28)17-9-12-19(13-10-17)25-31(29,30)15(2)3/h8,11,15,17-20,25H,4-7,9-10,12-14H2,1-3H3,(H2,23,27)(H,24,28)/b11-8-
InChIKeyLSOHACSADSHHMP-FLIBITNWSA-N
MW454.64 g/mol
LogP1.79
Rot. Bonds10

About 1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide

1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide (PubChem CID 89073901) has the molecular formula C22H38N4O4S and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide
PubChem CID89073901
Molecular FormulaC22H38N4O4S
Molecular Weight454.64 g/mol
Exact Mass454.26
IUPAC Name1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide
SMILESC=C(/C=C\C(CC)NC(=O)C1CCC(NS(=O)(=O)C(C)C)CC1)N1CCCC1C(N)=O
InChIInChI=1S/C22H38N4O4S/c1-5-18(11-8-16(4)26-14-6-7-20(26)21(23)27)24-22(28)17-9-12-19(13-10-17)25-31(29,30)15(2)3/h8,11,15,17-20,25H,4-7,9-10,12-14H2,1-3H3,(H2,23,27)(H,24,28)/b11-8-
InChIKeyLSOHACSADSHHMP-FLIBITNWSA-N
XLogP1.79
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide (CID 89073901) is 1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide is C=C(/C=C\C(CC)NC(=O)C1CCC(NS(=O)(=O)C(C)C)CC1)N1CCCC1C(N)=O.
What is the InChIKey of 1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LSOHACSADSHHMP-FLIBITNWSA-N. The full InChI is InChI=1S/C22H38N4O4S/c1-5-18(11-8-16(4)26-14-6-7-20(26)21(23)27)24-22(28)17-9-12-19(13-10-17)25-31(29,30)15(2)3/h8,11,15,17-20,25H,4-7,9-10,12-14H2,1-3H3,(H2,23,27)(H,24,28)/b11-8-.
What are the key properties of 1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide?
1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 454.64 g/mol, XLogP of 1.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89073901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).