(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C35H42N4O7 — CID 25008382

About (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 25008382) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 25008382
• Molecular Formula: C35H42N4O7
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.31
• IUPAC Name: (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-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](O/N=C/c3ccc4ccccc4c3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C35H42N4O7/c40-31-30-19-28(46-36-21-23-16-17-24-10-6-7-11-25(24)18-23)22-39(30)32(41)29(37-34(44)45-27-13-8-9-14-27)15-5-3-1-2-4-12-26-20-35(26,38-31)33(42)43/h4,6-7,10-12,16-18,21,26-30H,1-3,5,8-9,13-15,19-20,22H2,(H,37,44)(H,38,40)(H,42,43)/b12-4-,36-21+/t26-,28-,29+,30+,35+/m1/s1
• InChIKey: ORRRTDHJZNJPDW-KCONFMEYSA-N
• XLogP: 4.68
• TPSA: 146.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 25008382) is (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

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

The canonical SMILES for (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-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](O/N=C/c3ccc4ccccc4c3)CN2C1=O)OC1CCCC1.

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

The InChIKey is ORRRTDHJZNJPDW-KCONFMEYSA-N. The full InChI is InChI=1S/C35H42N4O7/c40-31-30-19-28(46-36-21-23-16-17-24-10-6-7-11-25(24)18-23)22-39(30)32(41)29(37-34(44)45-27-13-8-9-14-27)15-5-3-1-2-4-12-26-20-35(26,38-31)33(42)43/h4,6-7,10-12,16-18,21,26-30H,1-3,5,8-9,13-15,19-20,22H2,(H,37,44)(H,38,40)(H,42,43)/b12-4-,36-21+/t26-,28-,29+,30+,35+/m1/s1.

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

(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 630.74 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[(E)-naphthalen-2-ylmethylideneamino]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 25008382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).