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

C32H40Cl2N4O8 — CID 70938161

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

(4R,6S,7Z,14S,18R)-18-(4,7-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 70938161) has the molecular formula C32H40Cl2N4O8 and a molecular weight of 679.60 g/mol. Its IUPAC name is (4R,6S,7Z,14S,18R)-18-(4,7-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,6S,7Z,14S,18R)-18-(4,7-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 70938161
• Molecular Formula: C32H40Cl2N4O8
• Molecular Weight: 679.60 g/mol
• Exact Mass: 678.22
• IUPAC Name: (4R,6S,7Z,14S,18R)-18-(4,7-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)C2C[C@@H](OC(=O)N3Cc4c(Cl)ccc(Cl)c4C3)CN2C1=O
• InChI: InChI=1S/C32H40Cl2N4O8/c1-31(2,3)46-29(43)35-24-10-8-6-4-5-7-9-18-14-32(18,28(41)42)36-26(39)25-13-19(15-38(25)27(24)40)45-30(44)37-16-20-21(17-37)23(34)12-11-22(20)33/h7,9,11-12,18-19,24-25H,4-6,8,10,13-17H2,1-3H3,(H,35,43)(H,36,39)(H,41,42)/b9-7-/t18-,19-,24+,25?,32-/m1/s1
• InChIKey: WWTFVWFJYHUSNJ-LNTRESGPSA-N
• XLogP: 4.79
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.60
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,6S,7Z,14S,18R)-18-(4,7-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 70938161) is (4R,6S,7Z,14S,18R)-18-(4,7-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

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

The canonical SMILES for (4R,6S,7Z,14S,18R)-18-(4,7-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)C2C[C@@H](OC(=O)N3Cc4c(Cl)ccc(Cl)c4C3)CN2C1=O.

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

The InChIKey is WWTFVWFJYHUSNJ-LNTRESGPSA-N. The full InChI is InChI=1S/C32H40Cl2N4O8/c1-31(2,3)46-29(43)35-24-10-8-6-4-5-7-9-18-14-32(18,28(41)42)36-26(39)25-13-19(15-38(25)27(24)40)45-30(44)37-16-20-21(17-37)23(34)12-11-22(20)33/h7,9,11-12,18-19,24-25H,4-6,8,10,13-17H2,1-3H3,(H,35,43)(H,36,39)(H,41,42)/b9-7-/t18-,19-,24+,25?,32-/m1/s1.

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

(4R,6S,7Z,14S,18R)-18-(4,7-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 679.60 g/mol, XLogP of 4.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7Z,14S,18R)-18-(4,7-dichloro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 70938161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).