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

C29H38N4O9 — CID 91126479

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

(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrophenoxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91126479) has the molecular formula C29H38N4O9 and a molecular weight of 586.64 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrophenoxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrophenoxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91126479
• Molecular Formula: C29H38N4O9
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.26
• IUPAC Name: (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrophenoxy)-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]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3ccc([N+](=O)[O-])cc3)CN2C1=O
• InChI: InChI=1S/C29H38N4O9/c1-28(2,3)42-27(38)30-22-10-8-6-4-5-7-9-18-16-29(18,26(36)37)31-24(34)23-15-21(17-32(23)25(22)35)41-20-13-11-19(12-14-20)33(39)40/h7,9,11-14,18,21-23H,4-6,8,10,15-17H2,1-3H3,(H,30,38)(H,31,34)(H,36,37)/t18-,21-,22+,23+,29-/m1/s1
• InChIKey: HJEMTSXDZNFOJR-ZJOUIBICSA-N
• XLogP: 3.32
• TPSA: 177.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrophenoxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91126479) is (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrophenoxy)-2,15-dioxo-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)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrophenoxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrophenoxy)-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]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3ccc([N+](=O)[O-])cc3)CN2C1=O.

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

The InChIKey is HJEMTSXDZNFOJR-ZJOUIBICSA-N. The full InChI is InChI=1S/C29H38N4O9/c1-28(2,3)42-27(38)30-22-10-8-6-4-5-7-9-18-16-29(18,26(36)37)31-24(34)23-15-21(17-32(23)25(22)35)41-20-13-11-19(12-14-20)33(39)40/h7,9,11-14,18,21-23H,4-6,8,10,15-17H2,1-3H3,(H,30,38)(H,31,34)(H,36,37)/t18-,21-,22+,23+,29-/m1/s1.

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

(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrophenoxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 586.64 g/mol, XLogP of 3.32, 5 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)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrophenoxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91126479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).