(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C47H60N8O9S3 — CID 11787944

About (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11787944) has the molecular formula C47H60N8O9S3 and a molecular weight of 977.24 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11787944
• Molecular Formula: C47H60N8O9S3
• Molecular Weight: 977.24 g/mol
• Exact Mass: 976.36
• IUPAC Name: (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)N[C@H](CNS(=O)(=O)c5cccs5)C5CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C47H60N8O9S3/c1-28(2)49-46-53-38(27-66-46)36-23-40(33-19-18-31(63-3)21-35(33)50-36)64-32-22-39-42(56)54-47(44(58)59)24-30(47)15-10-5-4-6-11-16-34(43(57)55(39)26-32)51-45(60)52-37(29-13-8-7-9-14-29)25-48-67(61,62)41-17-12-20-65-41/h10,12,15,17-21,23,27-30,32,34,37,39,48H,4-9,11,13-14,16,22,24-26H2,1-3H3,(H,49,53)(H,54,56)(H,58,59)(H2,51,52,60)/b15-10-/t30?,32-,34+,37-,39+,47-/m1/s1
• InChIKey: QYAXMVCWBDJKLE-AMHYCGQLSA-N
• XLogP: 6.67
• TPSA: 230.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	977.24
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11787944) is (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]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,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)N[C@H](CNS(=O)(=O)c5cccs5)C5CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is QYAXMVCWBDJKLE-AMHYCGQLSA-N. The full InChI is InChI=1S/C47H60N8O9S3/c1-28(2)49-46-53-38(27-66-46)36-23-40(33-19-18-31(63-3)21-35(33)50-36)64-32-22-39-42(56)54-47(44(58)59)24-30(47)15-10-5-4-6-11-16-34(43(57)55(39)26-32)51-45(60)52-37(29-13-8-7-9-14-29)25-48-67(61,62)41-17-12-20-65-41/h10,12,15,17-21,23,27-30,32,34,37,39,48H,4-9,11,13-14,16,22,24-26H2,1-3H3,(H,49,53)(H,54,56)(H,58,59)(H2,51,52,60)/b15-10-/t30?,32-,34+,37-,39+,47-/m1/s1.

What are the key properties of (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 977.24 g/mol, XLogP of 6.67, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(thiophen-2-ylsulfonylamino)ethyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11787944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).