1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

C31H39FN6O7S2 — CID 87575180

About 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid

1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 87575180) has the molecular formula C31H39FN6O7S2 and a molecular weight of 690.82 g/mol. Its IUPAC name is 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 87575180
• Molecular Formula: C31H39FN6O7S2
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.23
• IUPAC Name: 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: NC(=S)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](C3c4cccc(F)c4CN3C(=O)O)CN2C1=O
• InChI: InChI=1S/C31H39FN6O7S2/c32-22-9-6-8-20-21(22)16-38(30(42)43)25(20)17-13-24-26(39)35-31(28(41)36-47(44,45)19-11-12-19)14-18(31)7-4-2-1-3-5-10-23(34-29(33)46)27(40)37(24)15-17/h4,6-9,17-19,23-25H,1-3,5,10-16H2,(H,35,39)(H,36,41)(H,42,43)(H3,33,34,46)/b7-4-/t17-,18-,23+,24+,25?,31-/m1/s1
• InChIKey: HAJIFQKTYFLSFA-VFEBGHDOSA-N
• XLogP: 1.78
• TPSA: 191.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The IUPAC name of 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid (CID 87575180) is 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid.

What is the SMILES notation for 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The canonical SMILES for 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is NC(=S)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](C3c4cccc(F)c4CN3C(=O)O)CN2C1=O.

What is the InChIKey of 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

The InChIKey is HAJIFQKTYFLSFA-VFEBGHDOSA-N. The full InChI is InChI=1S/C31H39FN6O7S2/c32-22-9-6-8-20-21(22)16-38(30(42)43)25(20)17-13-24-26(39)35-31(28(41)36-47(44,45)19-11-12-19)14-18(31)7-4-2-1-3-5-10-23(34-29(33)46)27(40)37(24)15-17/h4,6-9,17-19,23-25H,1-3,5,10-16H2,(H,35,39)(H,36,41)(H,42,43)(H3,33,34,46)/b7-4-/t17-,18-,23+,24+,25?,31-/m1/s1.

What are the key properties of 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid?

1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 690.82 g/mol, XLogP of 1.78, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4R,6S,7Z,14S,18R)-14-(carbamothioylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 87575180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).