(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid

C34H41FN4O10 — CID 140570017

About (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid

(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid (PubChem CID 140570017) has the molecular formula C34H41FN4O10 and a molecular weight of 684.72 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid
• PubChem CID: 140570017
• Molecular Formula: C34H41FN4O10
• Molecular Weight: 684.72 g/mol
• Exact Mass: 684.28
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid
• SMILES: O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)N(C(=O)O)C(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C34H41FN4O10/c35-25-13-8-9-20-17-37(19-24(20)25)33(47)49-23-15-27-29(41)39(32(45)46)34(30(42)43)16-21(34)10-4-2-1-3-5-14-26(28(40)38(27)18-23)36-31(44)48-22-11-6-7-12-22/h4,8-10,13,21-23,26-27H,1-3,5-7,11-12,14-19H2,(H,36,44)(H,42,43)(H,45,46)/b10-4-/t21-,23-,26+,27+,34-/m1/s1
• InChIKey: ZIIUXQZNEWFGCL-MLVXNFFJSA-N
• XLogP: 4.16
• TPSA: 183.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.72
LogP ≤ 5	4.16
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)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid (CID 140570017) is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid.

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

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid is O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)N(C(=O)O)C(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)OC1CCCC1.

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

The InChIKey is ZIIUXQZNEWFGCL-MLVXNFFJSA-N. The full InChI is InChI=1S/C34H41FN4O10/c35-25-13-8-9-20-17-37(19-24(20)25)33(47)49-23-15-27-29(41)39(32(45)46)34(30(42)43)16-21(34)10-4-2-1-3-5-14-26(28(40)38(27)18-23)36-31(44)48-22-11-6-7-12-22/h4,8-10,13,21-23,26-27H,1-3,5-7,11-12,14-19H2,(H,36,44)(H,42,43)(H,45,46)/b10-4-/t21-,23-,26+,27+,34-/m1/s1.

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

(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid has a molecular weight of 684.72 g/mol, XLogP of 4.16, 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)-14-(cyclopentyloxycarbonylamino)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylic acid is sourced from PubChem (CID 140570017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).