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,7R,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]-1-oxopentan-3-yl]carbamate

C48H62N8O9S2 — CID 173479300

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,7R,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]-1-oxopentan-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,7R,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]-1-oxopentan-3-yl]carbamate (PubChem CID 173479300) has the molecular formula C48H62N8O9S2 and a molecular weight of 959.20 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,7R,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]-1-oxopentan-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,7R,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]-1-oxopentan-3-yl]carbamate
• PubChem CID: 173479300
• Molecular Formula: C48H62N8O9S2
• Molecular Weight: 959.20 g/mol
• Exact Mass: 958.41
• 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,7R,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]-1-oxopentan-3-yl]carbamate
• SMILES: CC[C@@H](CC(=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)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C48H62N8O9S2/c1-8-31(51-46(60)65-47(4,5)6)22-42(57)56-27-33(64-40-25-37(38-28-66-45(53-38)50-29(2)3)52-36-23-32(63-7)19-20-34(36)40)24-39(56)43(58)54-48-26-30(48)16-12-10-9-11-15-21-49-35-17-13-14-18-41(35)67(61,62)55-44(48)59/h12-14,16-20,23,25,28-31,33,39,49H,8-11,15,21-22,24,26-27H2,1-7H3,(H,50,53)(H,51,60)(H,54,58)(H,55,59)/b16-12-/t30-,31-,33+,39-,48+/m0/s1
• InChIKey: GWAHDLDYTWOWKS-UQOLGNLISA-N
• XLogP: 7.15
• TPSA: 219.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.20
LogP ≤ 5	7.15
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,7R,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]-1-oxopentan-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,7R,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]-1-oxopentan-3-yl]carbamate (CID 173479300) 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,7R,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]-1-oxopentan-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,7R,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]-1-oxopentan-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,7R,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]-1-oxopentan-3-yl]carbamate is CC[C@@H](CC(=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)NC(=O)OC(C)(C)C.

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,7R,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]-1-oxopentan-3-yl]carbamate?

The InChIKey is GWAHDLDYTWOWKS-UQOLGNLISA-N. The full InChI is InChI=1S/C48H62N8O9S2/c1-8-31(51-46(60)65-47(4,5)6)22-42(57)56-27-33(64-40-25-37(38-28-66-45(53-38)50-29(2)3)52-36-23-32(63-7)19-20-34(36)40)24-39(56)43(58)54-48-26-30(48)16-12-10-9-11-15-21-49-35-17-13-14-18-41(35)67(61,62)55-44(48)59/h12-14,16-20,23,25,28-31,33,39,49H,8-11,15,21-22,24,26-27H2,1-7H3,(H,50,53)(H,51,60)(H,54,58)(H,55,59)/b16-12-/t30-,31-,33+,39-,48+/m0/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,7R,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]-1-oxopentan-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,7R,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]-1-oxopentan-3-yl]carbamate has a molecular weight of 959.20 g/mol, XLogP of 7.15, 12 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,7R,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]-1-oxopentan-3-yl]carbamate is sourced from PubChem (CID 173479300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).