(1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C32H38Cl2N4O9 — CID 91298043

About (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91298043) has the molecular formula C32H38Cl2N4O9 and a molecular weight of 693.58 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91298043
• Molecular Formula: C32H38Cl2N4O9
• Molecular Weight: 693.58 g/mol
• Exact Mass: 692.20
• IUPAC Name: (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: O=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cc(Cl)c(Cl)cc4C3)CN2C1=O)O[C@@H]1CCOC1
• InChI: InChI=1S/C32H38Cl2N4O9/c33-23-10-18-14-37(15-19(18)11-24(23)34)31(44)47-22-12-26-27(39)36-32(29(41)42)13-20(32)6-4-2-1-3-5-7-25(28(40)38(26)16-22)35-30(43)46-21-8-9-45-17-21/h4,6,10-11,20-22,25-26H,1-3,5,7-9,12-17H2,(H,35,43)(H,36,39)(H,41,42)/t20-,21-,22-,25+,26+,32-/m1/s1
• InChIKey: FWOOTSOSDAJIGJ-FQSSZIOFSA-N
• XLogP: 3.78
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.58
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
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 (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91298043) is (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C(N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cc(Cl)c(Cl)cc4C3)CN2C1=O)O[C@@H]1CCOC1.

What is the InChIKey of (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is FWOOTSOSDAJIGJ-FQSSZIOFSA-N. The full InChI is InChI=1S/C32H38Cl2N4O9/c33-23-10-18-14-37(15-19(18)11-24(23)34)31(44)47-22-12-26-27(39)36-32(29(41)42)13-20(32)6-4-2-1-3-5-7-25(28(40)38(26)16-22)35-30(43)46-21-8-9-45-17-21/h4,6,10-11,20-22,25-26H,1-3,5,7-9,12-17H2,(H,35,43)(H,36,39)(H,41,42)/t20-,21-,22-,25+,26+,32-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 693.58 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-18-(5,6-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91298043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).