2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid

C39H45ClFN5O11S — CID 68861087

About 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid

2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid (PubChem CID 68861087) has the molecular formula C39H45ClFN5O11S and a molecular weight of 846.33 g/mol. Its IUPAC name is 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid
• PubChem CID: 68861087
• Molecular Formula: C39H45ClFN5O11S
• Molecular Weight: 846.33 g/mol
• Exact Mass: 845.25
• IUPAC Name: 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C39H45ClFN5O11S/c1-38(2,3)57-36(52)42-29-14-8-6-4-5-7-13-24-18-39(24,35(51)44-58(54,55)31-16-26(34(49)50)27(40)17-28(31)41)43-32(47)30-15-25(21-46(30)33(29)48)56-37(53)45-19-22-11-9-10-12-23(22)20-45/h7,9-13,16-17,24-25,29-30H,4-6,8,14-15,18-21H2,1-3H3,(H,42,52)(H,43,47)(H,44,51)(H,49,50)/b13-7+/t24-,25-,29+,30+,39-/m1/s1
• InChIKey: CFDMMBWBHCHVHZ-MPWUONEHSA-N
• XLogP: 4.39
• TPSA: 217.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	846.33
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid?

The IUPAC name of 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid (CID 68861087) is 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid.

What is the SMILES notation for 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid?

The canonical SMILES for 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2F)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.

What is the InChIKey of 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid?

The InChIKey is CFDMMBWBHCHVHZ-MPWUONEHSA-N. The full InChI is InChI=1S/C39H45ClFN5O11S/c1-38(2,3)57-36(52)42-29-14-8-6-4-5-7-13-24-18-39(24,35(51)44-58(54,55)31-16-26(34(49)50)27(40)17-28(31)41)43-32(47)30-15-25(21-46(30)33(29)48)56-37(53)45-19-22-11-9-10-12-23(22)20-45/h7,9-13,16-17,24-25,29-30H,4-6,8,14-15,18-21H2,1-3H3,(H,42,52)(H,43,47)(H,44,51)(H,49,50)/b13-7+/t24-,25-,29+,30+,39-/m1/s1.

What are the key properties of 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid?

2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid has a molecular weight of 846.33 g/mol, XLogP of 4.39, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1S,4R,6S,7E,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]sulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 68861087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).