(1S,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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

C37H46N8O6S — CID 11343116

About (1S,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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 11343116) has the molecular formula C37H46N8O6S and a molecular weight of 730.89 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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: 11343116
• Molecular Formula: C37H46N8O6S
• Molecular Weight: 730.89 g/mol
• Exact Mass: 730.33
• IUPAC Name: (1S,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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]5/C=C\CCCCC[C@H](NC(=O)NC5CCCCC5)C(=O)N4C3)nc2-c2nccs2)cc1
• InChI: InChI=1S/C37H46N8O6S/c1-51-27-16-14-23(15-17-27)30-31(33-38-18-19-52-33)43-45(42-30)26-20-29-32(46)41-37(35(48)49)21-24(37)10-6-3-2-4-9-13-28(34(47)44(29)22-26)40-36(50)39-25-11-7-5-8-12-25/h6,10,14-19,24-26,28-29H,2-5,7-9,11-13,20-22H2,1H3,(H,41,46)(H,48,49)(H2,39,40,50)/b10-6-/t24-,26-,28+,29+,37+/m1/s1
• InChIKey: IDDWYGIRJAHNOH-CLAWXHQRSA-N
• XLogP: 4.70
• TPSA: 180.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
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,14S,18R)-14-(cyclohexylcarbamoylamino)-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,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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 11343116) is (1S,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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]5/C=C\CCCCC[C@H](NC(=O)NC5CCCCC5)C(=O)N4C3)nc2-c2nccs2)cc1.

What is the InChIKey of (1S,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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 IDDWYGIRJAHNOH-CLAWXHQRSA-N. The full InChI is InChI=1S/C37H46N8O6S/c1-51-27-16-14-23(15-17-27)30-31(33-38-18-19-52-33)43-45(42-30)26-20-29-32(46)41-37(35(48)49)21-24(37)10-6-3-2-4-9-13-28(34(47)44(29)22-26)40-36(50)39-25-11-7-5-8-12-25/h6,10,14-19,24-26,28-29H,2-5,7-9,11-13,20-22H2,1H3,(H,41,46)(H,48,49)(H2,39,40,50)/b10-6-/t24-,26-,28+,29+,37+/m1/s1.

What are the key properties of (1S,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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 730.89 g/mol, XLogP of 4.70, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14S,18R)-14-(cyclohexylcarbamoylamino)-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 11343116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).