6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide

C25H38ClN3O2S — CID 144523120

IUPAC6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide
SMILESC=C(Cl)/C(=C\C=C/C)SNC1(C(=O)NC2C(C)CC3CC2CC(C)(C(=O)NC)C3)CCC1
InChIInChI=1S/C25H38ClN3O2S/c1-6-7-9-20(17(3)26)32-29-25(10-8-11-25)23(31)28-21-16(2)12-18-13-19(21)15-24(4,14-18)22(30)27-5/h6-7,9,16,18-19,21,29H,3,8,10-15H2,1-2,4-5H3,(H,27,30)(H,28,31)/b7-6-,20-9+
InChIKeyGZWOJUNDOUXUPI-MNQUBAPNSA-N
MW480.12 g/mol
LogP5.05
Rot. Bonds8

About 6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide

6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 144523120) has the molecular formula C25H38ClN3O2S and a molecular weight of 480.12 g/mol. Its IUPAC name is 6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide
PubChem CID144523120
Molecular FormulaC25H38ClN3O2S
Molecular Weight480.12 g/mol
Exact Mass479.24
IUPAC Name6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide
SMILESC=C(Cl)/C(=C\C=C/C)SNC1(C(=O)NC2C(C)CC3CC2CC(C)(C(=O)NC)C3)CCC1
InChIInChI=1S/C25H38ClN3O2S/c1-6-7-9-20(17(3)26)32-29-25(10-8-11-25)23(31)28-21-16(2)12-18-13-19(21)15-24(4,14-18)22(30)27-5/h6-7,9,16,18-19,21,29H,3,8,10-15H2,1-2,4-5H3,(H,27,30)(H,28,31)/b7-6-,20-9+
InChIKeyGZWOJUNDOUXUPI-MNQUBAPNSA-N
XLogP5.05
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.12
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide (CID 144523120) is 6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide is C=C(Cl)/C(=C\C=C/C)SNC1(C(=O)NC2C(C)CC3CC2CC(C)(C(=O)NC)C3)CCC1.
What is the InChIKey of 6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is GZWOJUNDOUXUPI-MNQUBAPNSA-N. The full InChI is InChI=1S/C25H38ClN3O2S/c1-6-7-9-20(17(3)26)32-29-25(10-8-11-25)23(31)28-21-16(2)12-18-13-19(21)15-24(4,14-18)22(30)27-5/h6-7,9,16,18-19,21,29H,3,8,10-15H2,1-2,4-5H3,(H,27,30)(H,28,31)/b7-6-,20-9+.
What are the key properties of 6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide?
6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 480.12 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 144523120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).