(1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C32H43N7O7 — CID 15975006

About (1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 15975006) has the molecular formula C32H43N7O7 and a molecular weight of 637.74 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 15975006
• Molecular Formula: C32H43N7O7
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.32
• IUPAC Name: (1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CCOc1ccc(-c2nnn([C@H]3C[C@H]4C(=O)N[C@@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)n2)cc1
• InChI: InChI=1S/C32H43N7O7/c1-5-45-23-15-13-20(14-16-23)26-35-37-39(36-26)22-17-25-27(40)34-32(29(42)43)18-21(32)11-9-7-6-8-10-12-24(28(41)38(25)19-22)33-30(44)46-31(2,3)4/h9,11,13-16,21-22,24-25H,5-8,10,12,17-19H2,1-4H3,(H,33,44)(H,34,40)(H,42,43)/b11-9-/t21-,22+,24-,25+,32+/m1/s1
• InChIKey: ZLXUSGGXNPGSNZ-OQKWUNJISA-N
• XLogP: 3.25
• TPSA: 177.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 15975006) is (1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CCOc1ccc(-c2nnn([C@H]3C[C@H]4C(=O)N[C@@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N4C3)n2)cc1.

What is the InChIKey of (1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is ZLXUSGGXNPGSNZ-OQKWUNJISA-N. The full InChI is InChI=1S/C32H43N7O7/c1-5-45-23-15-13-20(14-16-23)26-35-37-39(36-26)22-17-25-27(40)34-32(29(42)43)18-21(32)11-9-7-6-8-10-12-24(28(41)38(25)19-22)33-30(44)46-31(2,3)4/h9,11,13-16,21-22,24-25H,5-8,10,12,17-19H2,1-4H3,(H,33,44)(H,34,40)(H,42,43)/b11-9-/t21-,22+,24-,25+,32+/m1/s1.

What are the key properties of (1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 637.74 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14R,18S)-18-[5-(4-ethoxyphenyl)tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 15975006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).