(1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H44FN9O7S2 — CID 24949780

About (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 24949780) has the molecular formula C36H44FN9O7S2 and a molecular weight of 797.94 g/mol. Its IUPAC name is (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 24949780
• Molecular Formula: C36H44FN9O7S2
• Molecular Weight: 797.94 g/mol
• Exact Mass: 797.28
• IUPAC Name: (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc(-c2nn([C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCC[C@@H](NC(=O)NCCF)C(=O)N4C3)nc2-c2nccs2)cc1
• InChI: InChI=1S/C36H44FN9O7S2/c1-53-25-11-9-22(10-12-25)29-30(32-38-17-18-54-32)43-46(42-29)24-19-28-31(47)41-36(34(49)44-55(51,52)26-13-14-26)20-23(36)7-5-3-2-4-6-8-27(33(48)45(28)21-24)40-35(50)39-16-15-37/h5,7,9-12,17-18,23-24,26-28H,2-4,6,8,13-16,19-21H2,1H3,(H,41,47)(H,44,49)(H2,39,40,50)/b7-5+/t23-,24-,27-,28+,36-/m1/s1
• InChIKey: VMCBIKCXEXAAJH-ZGCQZUEJSA-N
• XLogP: 2.86
• TPSA: 206.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.94
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 24949780) is (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc(-c2nn([C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C/CCCCC[C@@H](NC(=O)NCCF)C(=O)N4C3)nc2-c2nccs2)cc1.

What is the InChIKey of (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is VMCBIKCXEXAAJH-ZGCQZUEJSA-N. The full InChI is InChI=1S/C36H44FN9O7S2/c1-53-25-11-9-22(10-12-25)29-30(32-38-17-18-54-32)43-46(42-29)24-19-28-31(47)41-36(34(49)44-55(51,52)26-13-14-26)20-23(36)7-5-3-2-4-6-8-27(33(48)45(28)21-24)40-35(50)39-16-15-37/h5,7,9-12,17-18,23-24,26-28H,2-4,6,8,13-16,19-21H2,1H3,(H,41,47)(H,44,49)(H2,39,40,50)/b7-5+/t23-,24-,27-,28+,36-/m1/s1.

What are the key properties of (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 797.94 g/mol, XLogP of 2.86, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7E,14R,18R)-N-cyclopropylsulfonyl-14-(2-fluoroethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 24949780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).