(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C25H35F3N4O6S — CID 58828360

About (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58828360) has the molecular formula C25H35F3N4O6S and a molecular weight of 576.64 g/mol. Its IUPAC name is (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58828360
• Molecular Formula: C25H35F3N4O6S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.22
• IUPAC Name: (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C(CCC(F)(F)F)NC1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C25H35F3N4O6S/c26-25(27,28)13-12-20(33)29-18-8-5-3-1-2-4-7-16-15-24(16,23(36)31-39(37,38)17-10-11-17)30-21(34)19-9-6-14-32(19)22(18)35/h4,7,16-19H,1-3,5-6,8-15H2,(H,29,33)(H,30,34)(H,31,36)/b7-4-/t16-,18?,19+,24-/m1/s1
• InChIKey: NMGFHOYSRXDZQG-SWSYUIRQSA-N
• XLogP: 1.81
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58828360) is (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C(CCC(F)(F)F)NC1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is NMGFHOYSRXDZQG-SWSYUIRQSA-N. The full InChI is InChI=1S/C25H35F3N4O6S/c26-25(27,28)13-12-20(33)29-18-8-5-3-1-2-4-7-16-15-24(16,23(36)31-39(37,38)17-10-11-17)30-21(34)19-9-6-14-32(19)22(18)35/h4,7,16-19H,1-3,5-6,8-15H2,(H,29,33)(H,30,34)(H,31,36)/b7-4-/t16-,18?,19+,24-/m1/s1.

What are the key properties of (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 576.64 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z)-N-cyclopropylsulfonyl-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58828360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).