[(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C42H50FN5O13S2 — CID 146913606

About [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146913606) has the molecular formula C42H50FN5O13S2 and a molecular weight of 916.02 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 146913606
• Molecular Formula: C42H50FN5O13S2
• Molecular Weight: 916.02 g/mol
• Exact Mass: 915.28
• IUPAC Name: [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2CC(OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C42H50FN5O13S2/c1-41(2,3)61-37(50)19-26-16-18-46(63(58,59)36-13-5-4-12-33(36)48(54)55)17-7-6-10-28-21-42(28,39(52)44-62(56,57)30-14-15-30)22-35(49)34-20-29(24-47(34)38(26)51)60-40(53)45-23-27-9-8-11-32(43)31(27)25-45/h4-6,8-13,26,28-30,34H,7,14-25H2,1-3H3,(H,44,52)/b10-6-/t26-,28-,29?,34+,42-/m1/s1
• InChIKey: ABUCLZSPUHPIHA-LDUVTLQLSA-N
• XLogP: 4.12
• TPSA: 236.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.02
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 146913606) is [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)C[C@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2CC(OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is ABUCLZSPUHPIHA-LDUVTLQLSA-N. The full InChI is InChI=1S/C42H50FN5O13S2/c1-41(2,3)61-37(50)19-26-16-18-46(63(58,59)36-13-5-4-12-33(36)48(54)55)17-7-6-10-28-21-42(28,39(52)44-62(56,57)30-14-15-30)22-35(49)34-20-29(24-47(34)38(26)51)60-40(53)45-23-27-9-8-11-32(43)31(27)25-45/h4-6,8-13,26,28-30,34H,7,14-25H2,1-3H3,(H,44,52)/b10-6-/t26-,28-,29?,34+,42-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 916.02 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-14-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-11,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146913606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).