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

C37H43N3O7S — CID 91533086

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

(4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(3-thiophen-2-ylnaphthalen-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91533086) has the molecular formula C37H43N3O7S and a molecular weight of 673.83 g/mol. Its IUPAC name is (4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(3-thiophen-2-ylnaphthalen-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(3-thiophen-2-ylnaphthalen-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91533086
• Molecular Formula: C37H43N3O7S
• Molecular Weight: 673.83 g/mol
• Exact Mass: 673.28
• IUPAC Name: (4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(3-thiophen-2-ylnaphthalen-2-yl)oxy-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)C2C[C@@H](Oc3cc4ccccc4cc3-c3cccs3)CN2C1=O
• InChI: InChI=1S/C37H43N3O7S/c1-36(2,3)47-35(45)38-28-15-8-6-4-5-7-14-25-21-37(25,34(43)44)39-32(41)29-20-26(22-40(29)33(28)42)46-30-19-24-13-10-9-12-23(24)18-27(30)31-16-11-17-48-31/h7,9-14,16-19,25-26,28-29H,4-6,8,15,20-22H2,1-3H3,(H,38,45)(H,39,41)(H,43,44)/t25-,26-,28+,29?,37-/m1/s1
• InChIKey: CPFPCNDAPXAHHF-VSNCRNBGSA-N
• XLogP: 6.29
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.83
LogP ≤ 5	6.29
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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(3-thiophen-2-ylnaphthalen-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(3-thiophen-2-ylnaphthalen-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91533086) is (4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(3-thiophen-2-ylnaphthalen-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

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

The canonical SMILES for (4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(3-thiophen-2-ylnaphthalen-2-yl)oxy-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)C2C[C@@H](Oc3cc4ccccc4cc3-c3cccs3)CN2C1=O.

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

The InChIKey is CPFPCNDAPXAHHF-VSNCRNBGSA-N. The full InChI is InChI=1S/C37H43N3O7S/c1-36(2,3)47-35(45)38-28-15-8-6-4-5-7-14-25-21-37(25,34(43)44)39-32(41)29-20-26(22-40(29)33(28)42)46-30-19-24-13-10-9-12-23(24)18-27(30)31-16-11-17-48-31/h7,9-14,16-19,25-26,28-29H,4-6,8,15,20-22H2,1-3H3,(H,38,45)(H,39,41)(H,43,44)/t25-,26-,28+,29?,37-/m1/s1.

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

(4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(3-thiophen-2-ylnaphthalen-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 673.83 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(3-thiophen-2-ylnaphthalen-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91533086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).