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

C32H39ClN4O9 — CID 68859296

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

(1S,4R,6S,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 68859296) has the molecular formula C32H39ClN4O9 and a molecular weight of 659.14 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 68859296
• Molecular Formula: C32H39ClN4O9
• Molecular Weight: 659.14 g/mol
• Exact Mass: 658.24
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(Cl)cc4C3)CN2C1=O)OC1CCOC1
• InChI: InChI=1S/C32H39ClN4O9/c33-22-9-8-19-15-36(16-20(19)12-22)31(43)46-24-13-26-27(38)35-32(29(40)41)14-21(32)6-4-2-1-3-5-7-25(28(39)37(26)17-24)34-30(42)45-23-10-11-44-18-23/h4,6,8-9,12,21,23-26H,1-3,5,7,10-11,13-18H2,(H,34,42)(H,35,38)(H,40,41)/b6-4-/t21-,23?,24-,25+,26+,32-/m1/s1
• InChIKey: YFBITOLHMBHBFK-PIXAQDHSSA-N
• XLogP: 3.13
• TPSA: 163.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.14
LogP ≤ 5	3.13
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,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 68859296) is (1S,4R,6S,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

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

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccc(Cl)cc4C3)CN2C1=O)OC1CCOC1.

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

The InChIKey is YFBITOLHMBHBFK-PIXAQDHSSA-N. The full InChI is InChI=1S/C32H39ClN4O9/c33-22-9-8-19-15-36(16-20(19)12-22)31(43)46-24-13-26-27(38)35-32(29(40)41)14-21(32)6-4-2-1-3-5-7-25(28(39)37(26)17-24)34-30(42)45-23-10-11-44-18-23/h4,6,8-9,12,21,23-26H,1-3,5,7,10-11,13-18H2,(H,34,42)(H,35,38)(H,40,41)/b6-4-/t21-,23?,24-,25+,26+,32-/m1/s1.

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

(1S,4R,6S,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 659.14 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-14-(oxolan-3-yloxycarbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 68859296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).