tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate

C50H66N8O9S2 — CID 59440978

About tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate

tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate (PubChem CID 59440978) has the molecular formula C50H66N8O9S2 and a molecular weight of 987.26 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate
• PubChem CID: 59440978
• Molecular Formula: C50H66N8O9S2
• Molecular Weight: 987.26 g/mol
• Exact Mass: 986.44
• IUPAC Name: tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45C[C@H]4/C=C\CCCCCNc4ccccc4S(=O)(=O)NC5=O)N(C(=O)C[C@H](CC(C)C)NC(=O)OC(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C50H66N8O9S2/c1-30(2)22-33(53-48(62)67-49(5,6)7)23-44(59)58-28-35(66-42-26-39(40-29-68-47(55-40)52-31(3)4)54-38-24-34(65-8)19-20-36(38)42)25-41(58)45(60)56-50-27-32(50)16-12-10-9-11-15-21-51-37-17-13-14-18-43(37)69(63,64)57-46(50)61/h12-14,16-20,24,26,29-33,35,41,51H,9-11,15,21-23,25,27-28H2,1-8H3,(H,52,55)(H,53,62)(H,56,60)(H,57,61)/b16-12-/t32-,33+,35-,41+,50-/m1/s1
• InChIKey: WDTVGPAEVATRJX-NPAYCYLKSA-N
• XLogP: 7.79
• TPSA: 219.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.26
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate (CID 59440978) is tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45C[C@H]4/C=C\CCCCCNc4ccccc4S(=O)(=O)NC5=O)N(C(=O)C[C@H](CC(C)C)NC(=O)OC(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate?

The InChIKey is WDTVGPAEVATRJX-NPAYCYLKSA-N. The full InChI is InChI=1S/C50H66N8O9S2/c1-30(2)22-33(53-48(62)67-49(5,6)7)23-44(59)58-28-35(66-42-26-39(40-29-68-47(55-40)52-31(3)4)54-38-24-34(65-8)19-20-36(38)42)25-41(58)45(60)56-50-27-32(50)16-12-10-9-11-15-21-51-37-17-13-14-18-43(37)69(63,64)57-46(50)61/h12-14,16-20,24,26,29-33,35,41,51H,9-11,15,21-23,25,27-28H2,1-8H3,(H,52,55)(H,53,62)(H,56,60)(H,57,61)/b16-12-/t32-,33+,35-,41+,50-/m1/s1.

What are the key properties of tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate?

tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate has a molecular weight of 987.26 g/mol, XLogP of 7.79, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(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]carbamoyl]pyrrolidin-1-yl]-5-methyl-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 59440978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).