(1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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

C36H44N6O7S — CID 15973843

About (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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 15973843) has the molecular formula C36H44N6O7S and a molecular weight of 704.85 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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: 15973843
• Molecular Formula: C36H44N6O7S
• Molecular Weight: 704.85 g/mol
• Exact Mass: 704.30
• IUPAC Name: (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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: COc1ccc(-c2nn([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)nc2-c2cccs2)cc1
• InChI: InChI=1S/C36H44N6O7S/c1-35(2,3)49-34(47)37-26-12-9-7-5-6-8-11-23-20-36(23,33(45)46)38-31(43)27-19-24(21-41(27)32(26)44)42-39-29(22-14-16-25(48-4)17-15-22)30(40-42)28-13-10-18-50-28/h8,10-11,13-18,23-24,26-27H,5-7,9,12,19-21H2,1-4H3,(H,37,47)(H,38,43)(H,45,46)/b11-8-/t23-,24+,26-,27+,36+/m1/s1
• InChIKey: KSZFULSGCHQUSO-LUTFTNJWSA-N
• XLogP: 5.20
• TPSA: 164.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.85
LogP ≤ 5	5.20
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-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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 15973843) is (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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 COc1ccc(-c2nn([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)nc2-c2cccs2)cc1.

What is the InChIKey of (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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 KSZFULSGCHQUSO-LUTFTNJWSA-N. The full InChI is InChI=1S/C36H44N6O7S/c1-35(2,3)49-34(47)37-26-12-9-7-5-6-8-11-23-20-36(23,33(45)46)38-31(43)27-19-24(21-41(27)32(26)44)42-39-29(22-14-16-25(48-4)17-15-22)30(40-42)28-13-10-18-50-28/h8,10-11,13-18,23-24,26-27H,5-7,9,12,19-21H2,1-4H3,(H,37,47)(H,38,43)(H,45,46)/b11-8-/t23-,24+,26-,27+,36+/m1/s1.

What are the key properties of (1S,4S,6S,7Z,14R,18S)-18-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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 704.85 g/mol, XLogP of 5.20, 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-[4-(4-methoxyphenyl)-5-thiophen-2-yltriazol-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 15973843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).