(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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

C46H58N8O8S2 — CID 59440937

About (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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 59440937) has the molecular formula C46H58N8O8S2 and a molecular weight of 915.15 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-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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: 59440937
• Molecular Formula: C46H58N8O8S2
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.38
• IUPAC Name: (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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: CNC(=O)C[C@H](C(=O)N1C[C@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]12C[C@H]1/C=C\CCCCCNc1ccccc1S(=O)(=O)NC2=O)C(C)C
• InChI: InChI=1S/C46H58N8O8S2/c1-27(2)33(22-41(55)47-5)43(57)54-25-31(62-39-23-36(37-26-63-45(51-37)49-28(3)4)50-35-20-30(61-6)17-18-32(35)39)21-38(54)42(56)52-46-24-29(46)14-10-8-7-9-13-19-48-34-15-11-12-16-40(34)64(59,60)53-44(46)58/h10-12,14-18,20,23,26-29,31,33,38,48H,7-9,13,19,21-22,24-25H2,1-6H3,(H,47,55)(H,49,51)(H,52,56)(H,53,58)/b14-10-/t29-,31-,33+,38+,46-/m1/s1
• InChIKey: RQZXFBGTCYBEHB-IODHIQQDSA-N
• XLogP: 5.87
• TPSA: 210.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	5.87
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-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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 59440937) is (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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 CNC(=O)C[C@H](C(=O)N1C[C@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]12C[C@H]1/C=C\CCCCCNc1ccccc1S(=O)(=O)NC2=O)C(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-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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 RQZXFBGTCYBEHB-IODHIQQDSA-N. The full InChI is InChI=1S/C46H58N8O8S2/c1-27(2)33(22-41(55)47-5)43(57)54-25-31(62-39-23-36(37-26-63-45(51-37)49-28(3)4)50-35-20-30(61-6)17-18-32(35)39)21-38(54)42(56)52-46-24-29(46)14-10-8-7-9-13-19-48-34-15-11-12-16-40(34)64(59,60)53-44(46)58/h10-12,14-18,20,23,26-29,31,33,38,48H,7-9,13,19,21-22,24-25H2,1-6H3,(H,47,55)(H,49,51)(H,52,56)(H,53,58)/b14-10-/t29-,31-,33+,38+,46-/m1/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-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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 5.87, 12 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-[(2S)-4-(methylamino)-4-oxo-2-propan-2-ylbutanoyl]-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 59440937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).