[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate

C31H36FN5O7S2 — CID 70921464

About [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate

[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate (PubChem CID 70921464) has the molecular formula C31H36FN5O7S2 and a molecular weight of 673.79 g/mol. Its IUPAC name is [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate
• PubChem CID: 70921464
• Molecular Formula: C31H36FN5O7S2
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.20
• IUPAC Name: [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate
• SMILES: CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)Nc3ccc(F)cc3-c3nccs3)C[C@H]2C1=O
• InChI: InChI=1S/C31H36FN5O7S2/c1-37-12-5-3-2-4-6-18-17-31(18,29(40)36-46(42,43)21-8-9-21)35-26(38)22-15-20(16-23(22)28(37)39)44-30(41)34-25-10-7-19(32)14-24(25)27-33-11-13-45-27/h4,6-7,10-11,13-14,18,20-23H,2-3,5,8-9,12,15-17H2,1H3,(H,34,41)(H,35,38)(H,36,40)/b6-4-/t18-,20-,22-,23-,31-/m1/s1
• InChIKey: PJABSKYLULAZJW-CMPJWKSMSA-N
• XLogP: 3.57
• TPSA: 163.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate?

The IUPAC name of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate (CID 70921464) is [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate.

What is the SMILES notation for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate?

The canonical SMILES for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate is CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)Nc3ccc(F)cc3-c3nccs3)C[C@H]2C1=O.

What is the InChIKey of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate?

The InChIKey is PJABSKYLULAZJW-CMPJWKSMSA-N. The full InChI is InChI=1S/C31H36FN5O7S2/c1-37-12-5-3-2-4-6-18-17-31(18,29(40)36-46(42,43)21-8-9-21)35-26(38)22-15-20(16-23(22)28(37)39)44-30(41)34-25-10-7-19(32)14-24(25)27-33-11-13-45-27/h4,6-7,10-11,13-14,18,20-23H,2-3,5,8-9,12,15-17H2,1H3,(H,34,41)(H,35,38)(H,36,40)/b6-4-/t18-,20-,22-,23-,31-/m1/s1.

What are the key properties of [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate?

[(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate has a molecular weight of 673.79 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,6S,7Z,15R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-en-17-yl] N-[4-fluoro-2-(1,3-thiazol-2-yl)phenyl]carbamate is sourced from PubChem (CID 70921464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).