(2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C49H68N10O5S — CID 170182191

About (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170182191) has the molecular formula C49H68N10O5S and a molecular weight of 909.21 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170182191
• Molecular Formula: C49H68N10O5S
• Molecular Weight: 909.21 g/mol
• Exact Mass: 908.51
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CNc1nn(C2CCN(CC3CCC(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CC2)c(/C=C(\N)c2ccccc2O)c1N
• InChI: InChI=1S/C49H68N10O5S/c1-29(33-15-17-34(18-16-33)44-30(2)53-28-65-44)54-47(63)40-24-36(60)27-58(40)48(64)45(49(3,4)5)55-42(62)23-31-11-13-32(14-12-31)26-57-21-19-35(20-22-57)59-39(43(51)46(52-6)56-59)25-38(50)37-9-7-8-10-41(37)61/h7-10,15-18,25,28-29,31-32,35-36,40,45,60-61H,11-14,19-24,26-27,50-51H2,1-6H3,(H,52,56)(H,54,63)(H,55,62)/b38-25-/t29-,31?,32?,36+,40-,45+/m0/s1
• InChIKey: QYWIESBQIJIRPH-SBXSHYMYSA-N
• XLogP: 6.30
• TPSA: 216.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	909.21
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170182191) is (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-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-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CNc1nn(C2CCN(CC3CCC(CC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CC2)c(/C=C(\N)c2ccccc2O)c1N.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is QYWIESBQIJIRPH-SBXSHYMYSA-N. The full InChI is InChI=1S/C49H68N10O5S/c1-29(33-15-17-34(18-16-33)44-30(2)53-28-65-44)54-47(63)40-24-36(60)27-58(40)48(64)45(49(3,4)5)55-42(62)23-31-11-13-32(14-12-31)26-57-21-19-35(20-22-57)59-39(43(51)46(52-6)56-59)25-38(50)37-9-7-8-10-41(37)61/h7-10,15-18,25,28-29,31-32,35-36,40,45,60-61H,11-14,19-24,26-27,50-51H2,1-6H3,(H,52,56)(H,54,63)(H,55,62)/b38-25-/t29-,31?,32?,36+,40-,45+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 909.21 g/mol, XLogP of 6.30, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-amino-5-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-(methylamino)pyrazol-1-yl]piperidin-1-yl]methyl]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170182191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).