(1S,4R,6S,14S,18R)-14-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C38H41N7O7S — CID 90704499

About (1S,4R,6S,14S,18R)-14-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-14-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 90704499) has the molecular formula C38H41N7O7S and a molecular weight of 739.86 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-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-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 90704499
• Molecular Formula: C38H41N7O7S
• Molecular Weight: 739.86 g/mol
• Exact Mass: 739.28
• IUPAC Name: (1S,4R,6S,14S,18R)-14-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-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]5C=CCCCCC[C@H](NC(=O)c5cccc(O)c5C)C(=O)N4C3)nc2-c2nccs2)cc1
• InChI: InChI=1S/C38H41N7O7S/c1-22-27(10-8-12-30(22)46)33(47)40-28-11-7-5-3-4-6-9-24-20-38(24,37(50)51)41-34(48)29-19-25(21-44(29)36(28)49)45-42-31(23-13-15-26(52-2)16-14-23)32(43-45)35-39-17-18-53-35/h6,8-10,12-18,24-25,28-29,46H,3-5,7,11,19-21H2,1-2H3,(H,40,47)(H,41,48)(H,50,51)/t24-,25-,28+,29+,38-/m1/s1
• InChIKey: BCVBQHXQJWJQAN-DEXADWCTSA-N
• XLogP: 4.51
• TPSA: 188.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.86
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-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-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 90704499) is (1S,4R,6S,14S,18R)-14-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-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-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-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-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-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]5C=CCCCCC[C@H](NC(=O)c5cccc(O)c5C)C(=O)N4C3)nc2-c2nccs2)cc1.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is BCVBQHXQJWJQAN-DEXADWCTSA-N. The full InChI is InChI=1S/C38H41N7O7S/c1-22-27(10-8-12-30(22)46)33(47)40-28-11-7-5-3-4-6-9-24-20-38(24,37(50)51)41-34(48)29-19-25(21-44(29)36(28)49)45-42-31(23-13-15-26(52-2)16-14-23)32(43-45)35-39-17-18-53-35/h6,8-10,12-18,24-25,28-29,46H,3-5,7,11,19-21H2,1-2H3,(H,40,47)(H,41,48)(H,50,51)/t24-,25-,28+,29+,38-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18R)-14-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 739.86 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-[(3-hydroxy-2-methylbenzoyl)amino]-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 90704499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).