(2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C44H47N9O4S — CID 170351542

About (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170351542) has the molecular formula C44H47N9O4S and a molecular weight of 797.99 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170351542
• Molecular Formula: C44H47N9O4S
• Molecular Weight: 797.99 g/mol
• Exact Mass: 797.35
• IUPAC Name: (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)C(C(C)C)n2cc(N3CC4(CN(c5ccc6nnc(-c7ccccc7O)cc6c5)C4)C3)cn2)cc1
• InChI: InChI=1S/C44H47N9O4S/c1-26(2)40(43(57)52-20-34(54)17-38(52)42(56)47-27(3)29-9-11-30(12-10-29)41-28(4)45-25-58-41)53-19-33(18-46-53)51-23-44(24-51)21-50(22-44)32-13-14-36-31(15-32)16-37(49-48-36)35-7-5-6-8-39(35)55/h5-16,18-19,25-27,34,38,40,54-55H,17,20-24H2,1-4H3,(H,47,56)/t27-,34+,38-,40?/m1/s1
• InChIKey: WPRXWYZHCHPZFU-PUWDPTSNSA-N
• XLogP: 5.99
• TPSA: 152.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.99
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170351542) is (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)C(C(C)C)n2cc(N3CC4(CN(c5ccc6nnc(-c7ccccc7O)cc6c5)C4)C3)cn2)cc1.

What is the InChIKey of (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WPRXWYZHCHPZFU-PUWDPTSNSA-N. The full InChI is InChI=1S/C44H47N9O4S/c1-26(2)40(43(57)52-20-34(54)17-38(52)42(56)47-27(3)29-9-11-30(12-10-29)41-28(4)45-25-58-41)53-19-33(18-46-53)51-23-44(24-51)21-50(22-44)32-13-14-36-31(15-32)16-37(49-48-36)35-7-5-6-8-39(35)55/h5-16,18-19,25-27,34,38,40,54-55H,17,20-24H2,1-4H3,(H,47,56)/t27-,34+,38-,40?/m1/s1.

What are the key properties of (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 797.99 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-hydroxy-1-[2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170351542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).