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

C30H37F3N4O6S — CID 59554395

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

(4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 59554395) has the molecular formula C30H37F3N4O6S and a molecular weight of 638.71 g/mol. Its IUPAC name is (4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 59554395
• Molecular Formula: C30H37F3N4O6S
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.24
• IUPAC Name: (4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C30H37F3N4O6S/c31-30(32,33)20-12-10-19(11-13-20)17-25(38)34-23-8-5-3-1-2-4-7-21-18-29(21,28(41)36-44(42,43)22-14-15-22)35-26(39)24-9-6-16-37(24)27(23)40/h4,7,10-13,21-24H,1-3,5-6,8-9,14-18H2,(H,34,38)(H,35,39)(H,36,41)/b7-4-/t21-,23+,24?,29-/m1/s1
• InChIKey: UABMDXCSYGYPJB-KCIIPTPOSA-N
• XLogP: 2.73
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	2.73
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 (4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 59554395) is (4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CCCN2C1=O.

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

The InChIKey is UABMDXCSYGYPJB-KCIIPTPOSA-N. The full InChI is InChI=1S/C30H37F3N4O6S/c31-30(32,33)20-12-10-19(11-13-20)17-25(38)34-23-8-5-3-1-2-4-7-21-18-29(21,28(41)36-44(42,43)22-14-15-22)35-26(39)24-9-6-16-37(24)27(23)40/h4,7,10-13,21-24H,1-3,5-6,8-9,14-18H2,(H,34,38)(H,35,39)(H,36,41)/b7-4-/t21-,23+,24?,29-/m1/s1.

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

(4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 638.71 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7Z,14S)-N-cyclopropylsulfonyl-2,15-dioxo-14-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 59554395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).