(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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

C47H60N8O8S2 — CID 143643475

About (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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 143643475) has the molecular formula C47H60N8O8S2 and a molecular weight of 929.18 g/mol. Its IUPAC name is (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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: 143643475
• Molecular Formula: C47H60N8O8S2
• Molecular Weight: 929.18 g/mol
• Exact Mass: 928.40
• IUPAC Name: (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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: CNC(=O)[C@H](CC(=O)N1C[C@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]12CC1/C=C\CCCCCNc1ccccc1S(=O)(=O)NC2=O)CC(C)C
• InChI: InChI=1S/C47H60N8O8S2/c1-28(2)20-30(43(57)48-5)21-42(56)55-26-33(63-40-24-37(38-27-64-46(52-38)50-29(3)4)51-36-22-32(62-6)17-18-34(36)40)23-39(55)44(58)53-47-25-31(47)14-10-8-7-9-13-19-49-35-15-11-12-16-41(35)65(60,61)54-45(47)59/h10-12,14-18,22,24,27-31,33,39,49H,7-9,13,19-21,23,25-26H2,1-6H3,(H,48,57)(H,50,52)(H,53,58)(H,54,59)/b14-10-/t30-,31?,33+,39-,47+/m0/s1
• InChIKey: PRTXZMBXLIGAOG-JGKWQCGZSA-N
• XLogP: 6.26
• TPSA: 210.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.18
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
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 (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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 143643475) is (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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 CNC(=O)[C@H](CC(=O)N1C[C@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]12CC1/C=C\CCCCCNc1ccccc1S(=O)(=O)NC2=O)CC(C)C.

What is the InChIKey of (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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 PRTXZMBXLIGAOG-JGKWQCGZSA-N. The full InChI is InChI=1S/C47H60N8O8S2/c1-28(2)20-30(43(57)48-5)21-42(56)55-26-33(63-40-24-37(38-27-64-46(52-38)50-29(3)4)51-36-22-32(62-6)17-18-34(36)40)23-39(55)44(58)53-47-25-31(47)14-10-8-7-9-13-19-49-35-15-11-12-16-41(35)65(60,61)54-45(47)59/h10-12,14-18,22,24,27-31,33,39,49H,7-9,13,19-21,23,25-26H2,1-6H3,(H,48,57)(H,50,52)(H,53,58)(H,54,59)/b14-10-/t30-,31?,33+,39-,47+/m0/s1.

What are the key properties of (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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 929.18 g/mol, XLogP of 6.26, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(3S)-5-methyl-3-(methylcarbamoyl)hexanoyl]-N-[(5R,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 143643475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).