(2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide

C37H52N6O6S2 — CID 87470090

About (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 87470090) has the molecular formula C37H52N6O6S2 and a molecular weight of 740.99 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 87470090
• Molecular Formula: C37H52N6O6S2
• Molecular Weight: 740.99 g/mol
• Exact Mass: 740.34
• IUPAC Name: (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(O[C@H]3CN[C@H](C(=O)N[C@]45C[C@H]4CCCCCCCCCC4(CC4)S(O)(O)NC5=O)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C37H52N6O6S2/c1-23(2)39-35-41-31(22-50-35)29-19-32(27-13-12-25(48-3)17-28(27)40-29)49-26-18-30(38-21-26)33(44)42-37-20-24(37)11-9-7-5-4-6-8-10-14-36(15-16-36)51(46,47)43-34(37)45/h12-13,17,19,22-24,26,30,38,46-47H,4-11,14-16,18,20-21H2,1-3H3,(H,39,41)(H,42,44)(H,43,45)/t24-,26-,30+,37-/m1/s1
• InChIKey: QVOCYYXGSJLVHH-TVMOPFAQSA-N
• XLogP: 7.01
• TPSA: 166.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	740.99
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 87470090) is (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide is COc1ccc2c(O[C@H]3CN[C@H](C(=O)N[C@]45C[C@H]4CCCCCCCCCC4(CC4)S(O)(O)NC5=O)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is QVOCYYXGSJLVHH-TVMOPFAQSA-N. The full InChI is InChI=1S/C37H52N6O6S2/c1-23(2)39-35-41-31(22-50-35)29-19-32(27-13-12-25(48-3)17-28(27)40-29)49-26-18-30(38-21-26)33(44)42-37-20-24(37)11-9-7-5-4-6-8-10-14-36(15-16-36)51(46,47)43-34(37)45/h12-13,17,19,22-24,26,30,38,46-47H,4-11,14-16,18,20-21H2,1-3H3,(H,39,41)(H,42,44)(H,43,45)/t24-,26-,30+,37-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 740.99 g/mol, XLogP of 7.01, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,15R)-4,4-dihydroxy-2-oxospiro[4λ4-thia-3-azabicyclo[13.1.0]hexadecane-5,1'-cyclopropane]-1-yl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 87470090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).