1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid

C40H48F4N4O9S — CID 130301397

About 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid

1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid (PubChem CID 130301397) has the molecular formula C40H48F4N4O9S and a molecular weight of 836.90 g/mol. Its IUPAC name is 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid
• PubChem CID: 130301397
• Molecular Formula: C40H48F4N4O9S
• Molecular Weight: 836.90 g/mol
• Exact Mass: 836.31
• IUPAC Name: 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid
• SMILES: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@H](c3c(C(=O)O)ccc4ccccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1
• InChI: InChI=1S/C40H48F4N4O9S/c1-22-9-5-7-11-26-19-39(26,35(53)47-58(55,56)38(21-41)15-16-38)46-32(49)29-18-25(30-27-12-8-6-10-24(27)13-14-28(30)34(51)52)20-48(29)33(50)31(23(2)17-22)45-36(54)57-37(3,4)40(42,43)44/h6-8,10-14,22-23,25-26,29,31H,5,9,15-21H2,1-4H3,(H,45,54)(H,46,49)(H,47,53)(H,51,52)/b11-7-/t22-,23-,25+,26-,29+,31+,39-/m1/s1
• InChIKey: QNZSRWRWOJUPLH-APAGWZBFSA-N
• XLogP: 5.49
• TPSA: 188.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.90
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid?

The IUPAC name of 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid (CID 130301397) is 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid.

What is the SMILES notation for 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid?

The canonical SMILES for 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@H](c3c(C(=O)O)ccc4ccccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1.

What is the InChIKey of 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid?

The InChIKey is QNZSRWRWOJUPLH-APAGWZBFSA-N. The full InChI is InChI=1S/C40H48F4N4O9S/c1-22-9-5-7-11-26-19-39(26,35(53)47-58(55,56)38(21-41)15-16-38)46-32(49)29-18-25(30-27-12-8-6-10-24(27)13-14-28(30)34(51)52)20-48(29)33(50)31(23(2)17-22)45-36(54)57-37(3,4)40(42,43)44/h6-8,10-14,22-23,25-26,29,31H,5,9,15-21H2,1-4H3,(H,45,54)(H,46,49)(H,47,53)(H,51,52)/b11-7-/t22-,23-,25+,26-,29+,31+,39-/m1/s1.

What are the key properties of 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid?

1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid has a molecular weight of 836.90 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-14-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 130301397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).