(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C34H44N4O10 — CID 72715566

About (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 72715566) has the molecular formula C34H44N4O10 and a molecular weight of 668.74 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 72715566
• Molecular Formula: C34H44N4O10
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.31
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-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)[C@@H]2C[C@@H](OC(=O)N3Cc4cc5c(cc4C3)OCCO5)CN2C1=O
• InChI: InChI=1S/C34H44N4O10/c1-33(2,3)48-31(43)35-24-10-8-6-4-5-7-9-22-16-34(22,30(41)42)36-28(39)25-15-23(19-38(25)29(24)40)47-32(44)37-17-20-13-26-27(14-21(20)18-37)46-12-11-45-26/h7,9,13-14,22-25H,4-6,8,10-12,15-19H2,1-3H3,(H,35,43)(H,36,39)(H,41,42)/b9-7-/t22-,23-,24+,25+,34-/m1/s1
• InChIKey: GZBLMCJPRNAXPU-YNDVNEJKSA-N
• XLogP: 3.25
• TPSA: 173.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 72715566) is (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-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)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-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)[C@@H]2C[C@@H](OC(=O)N3Cc4cc5c(cc4C3)OCCO5)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is GZBLMCJPRNAXPU-YNDVNEJKSA-N. The full InChI is InChI=1S/C34H44N4O10/c1-33(2,3)48-31(43)35-24-10-8-6-4-5-7-9-22-16-34(22,30(41)42)36-28(39)25-15-23(19-38(25)29(24)40)47-32(44)37-17-20-13-26-27(14-21(20)18-37)46-12-11-45-26/h7,9,13-14,22-25H,4-6,8,10-12,15-19H2,1-3H3,(H,35,43)(H,36,39)(H,41,42)/b9-7-/t22-,23-,24+,25+,34-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 668.74 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carbonyloxy)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 72715566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).