tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate

C49H64N8O9S2 — CID 87470081

About tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate

tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate (PubChem CID 87470081) has the molecular formula C49H64N8O9S2 and a molecular weight of 973.23 g/mol. Its IUPAC name is tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate
• PubChem CID: 87470081
• Molecular Formula: C49H64N8O9S2
• Molecular Weight: 973.23 g/mol
• Exact Mass: 972.42
• IUPAC Name: tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-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](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C49H64N8O9S2/c1-29(2)36(54-47(61)66-48(5,6)7)25-43(58)57-27-33(65-41-24-38(39-28-67-46(53-39)51-30(3)4)52-37-22-32(64-8)19-20-34(37)41)23-40(57)44(59)55-49-26-31(49)16-12-10-9-11-15-21-50-35-17-13-14-18-42(35)68(62,63)56-45(49)60/h12-14,16-20,22,24,28-31,33,36,40,50H,9-11,15,21,23,25-27H2,1-8H3,(H,51,53)(H,54,61)(H,55,59)(H,56,60)/b16-12-/t31-,33-,36-,40+,49-/m1/s1
• InChIKey: LBPXLUXXFFFLDH-BPFVOBAISA-N
• XLogP: 7.40
• TPSA: 219.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.23
LogP ≤ 5	7.40
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-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate (CID 87470081) is tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-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](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate?

The InChIKey is LBPXLUXXFFFLDH-BPFVOBAISA-N. The full InChI is InChI=1S/C49H64N8O9S2/c1-29(2)36(54-47(61)66-48(5,6)7)25-43(58)57-27-33(65-41-24-38(39-28-67-46(53-39)51-30(3)4)52-37-22-32(64-8)19-20-34(37)41)23-40(57)44(59)55-49-26-31(49)16-12-10-9-11-15-21-50-35-17-13-14-18-42(35)68(62,63)56-45(49)60/h12-14,16-20,22,24,28-31,33,36,40,50H,9-11,15,21,23,25-27H2,1-8H3,(H,51,53)(H,54,61)(H,55,59)(H,56,60)/b16-12-/t31-,33-,36-,40+,49-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate?

tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate has a molecular weight of 973.23 g/mol, XLogP of 7.40, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-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]-4-methyl-1-oxopentan-3-yl]carbamate is sourced from PubChem (CID 87470081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).