(2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide

C49H54N8O6S2 — CID 143643436

About (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide (PubChem CID 143643436) has the molecular formula C49H54N8O6S2 and a molecular weight of 915.15 g/mol. Its IUPAC name is (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143643436
• Molecular Formula: C49H54N8O6S2
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.36
• IUPAC Name: (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(CC[C@@H]3C[C@@H](C(=O)N[C@]45C[C@H]4/C=C\CCCCCNc4ccccc4S(=O)(=O)NC5=O)N(C(=O)c4cc5ccccc5[nH]4)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C49H54N8O6S2/c1-30(2)51-48-54-42(29-64-48)40-24-32(36-21-20-35(63-3)26-39(36)53-40)19-18-31-23-43(57(28-31)46(59)41-25-33-13-8-9-15-37(33)52-41)45(58)55-49-27-34(49)14-7-5-4-6-12-22-50-38-16-10-11-17-44(38)65(61,62)56-47(49)60/h7-11,13-17,20-21,24-26,29-31,34,43,50,52H,4-6,12,18-19,22-23,27-28H2,1-3H3,(H,51,54)(H,55,58)(H,56,60)/b14-7-/t31-,34-,43+,49-/m1/s1
• InChIKey: HOCQCBDCOOFJQR-RJBYGUIJSA-N
• XLogP: 8.05
• TPSA: 187.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	5
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 (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide (CID 143643436) is (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide is COc1ccc2c(CC[C@@H]3C[C@@H](C(=O)N[C@]45C[C@H]4/C=C\CCCCCNc4ccccc4S(=O)(=O)NC5=O)N(C(=O)c4cc5ccccc5[nH]4)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is HOCQCBDCOOFJQR-RJBYGUIJSA-N. The full InChI is InChI=1S/C49H54N8O6S2/c1-30(2)51-48-54-42(29-64-48)40-24-32(36-21-20-35(63-3)26-39(36)53-40)19-18-31-23-43(57(28-31)46(59)41-25-33-13-8-9-15-37(33)52-41)45(58)55-49-27-34(49)14-7-5-4-6-12-22-50-38-16-10-11-17-44(38)65(61,62)56-47(49)60/h7-11,13-17,20-21,24-26,29-31,34,43,50,52H,4-6,12,18-19,22-23,27-28H2,1-3H3,(H,51,54)(H,55,58)(H,56,60)/b14-7-/t31-,34-,43+,49-/m1/s1.

What are the key properties of (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 915.15 g/mol, XLogP of 8.05, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(1H-indole-2-carbonyl)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]ethyl]-N-[(5R,7S,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143643436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).