(2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C50H66FN11O5S — CID 170181852

About (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170181852) has the molecular formula C50H66FN11O5S and a molecular weight of 952.22 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170181852
• Molecular Formula: C50H66FN11O5S
• Molecular Weight: 952.22 g/mol
• Exact Mass: 951.50
• IUPAC Name: (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-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(c2cc(N3CCC(CN4CCC(n5nc(NC(C)C)c(N)c5/C=C(\N)c5cccc(F)c5O)CC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C50H66FN11O5S/c1-28(2)44(50(66)61-26-36(63)22-41(61)49(65)56-30(5)33-10-12-34(13-11-33)47-31(6)54-27-68-47)42-24-43(58-67-42)60-20-14-32(15-21-60)25-59-18-16-35(17-19-59)62-40(45(53)48(57-62)55-29(3)4)23-39(52)37-8-7-9-38(51)46(37)64/h7-13,23-24,27-30,32,35-36,41,44,63-64H,14-22,25-26,52-53H2,1-6H3,(H,55,57)(H,56,65)/b39-23-/t30-,36+,41-,44?/m0/s1
• InChIKey: MWPKGXRHLJHMSR-WVFHOITESA-N
• XLogP: 7.14
• TPSA: 217.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	952.22
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170181852) is (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-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(c2cc(N3CCC(CN4CCC(n5nc(NC(C)C)c(N)c5/C=C(\N)c5cccc(F)c5O)CC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is MWPKGXRHLJHMSR-WVFHOITESA-N. The full InChI is InChI=1S/C50H66FN11O5S/c1-28(2)44(50(66)61-26-36(63)22-41(61)49(65)56-30(5)33-10-12-34(13-11-33)47-31(6)54-27-68-47)42-24-43(58-67-42)60-20-14-32(15-21-60)25-59-18-16-35(17-19-59)62-40(45(53)48(57-62)55-29(3)4)23-39(52)37-8-7-9-38(51)46(37)64/h7-13,23-24,27-30,32,35-36,41,44,63-64H,14-22,25-26,52-53H2,1-6H3,(H,55,57)(H,56,65)/b39-23-/t30-,36+,41-,44?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 952.22 g/mol, XLogP of 7.14, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(3-fluoro-2-hydroxyphenyl)ethenyl]-3-(propan-2-ylamino)pyrazol-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170181852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).