(2S,4R)-1-[(2S)-2-[[2-[4-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C61H76N10O9S — CID 165413168

About (2S,4R)-1-[(2S)-2-[[2-[4-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]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-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]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 165413168) has the molecular formula C61H76N10O9S and a molecular weight of 1125.41 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]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-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]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: 165413168
• Molecular Formula: C61H76N10O9S
• Molecular Weight: 1125.41 g/mol
• Exact Mass: 1124.55
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)NCCc5ccc(OCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)cc5)[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1
• InChI: InChI=1S/C61H76N10O9S/c1-37-31-69(47-20-17-45(18-21-47)58(75)65-53-28-46(67-68-53)19-10-42-26-50(78-8)30-51(27-42)79-9)32-38(2)70(37)34-54(73)62-25-24-41-11-22-49(23-12-41)80-35-55(74)66-57(61(5,6)7)60(77)71-33-48(72)29-52(71)59(76)64-39(3)43-13-15-44(16-14-43)56-40(4)63-36-81-56/h11-18,20-23,26-28,30,36-39,48,52,57,72H,10,19,24-25,29,31-35H2,1-9H3,(H,62,73)(H,64,76)(H,66,74)(H2,65,67,68,75)/t37-,38+,39-,48+,52-,57+/m0/s1
• InChIKey: YTTVAAVPYIYNRH-HHNAXFNBSA-N
• XLogP: 6.90
• TPSA: 232.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1125.41
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]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-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 165413168) is (2S,4R)-1-[(2S)-2-[[2-[4-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]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-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]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-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N(CC(=O)NCCc5ccc(OCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)cc5)[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]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 YTTVAAVPYIYNRH-HHNAXFNBSA-N. The full InChI is InChI=1S/C61H76N10O9S/c1-37-31-69(47-20-17-45(18-21-47)58(75)65-53-28-46(67-68-53)19-10-42-26-50(78-8)30-51(27-42)79-9)32-38(2)70(37)34-54(73)62-25-24-41-11-22-49(23-12-41)80-35-55(74)66-57(61(5,6)7)60(77)71-33-48(72)29-52(71)59(76)64-39(3)43-13-15-44(16-14-43)56-40(4)63-36-81-56/h11-18,20-23,26-28,30,36-39,48,52,57,72H,10,19,24-25,29,31-35H2,1-9H3,(H,62,73)(H,64,76)(H,66,74)(H2,65,67,68,75)/t37-,38+,39-,48+,52-,57+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]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-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]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 1125.41 g/mol, XLogP of 6.90, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[4-[2-[[2-[(2R,6S)-4-[4-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]carbamoyl]phenyl]-2,6-dimethylpiperazin-1-yl]acetyl]amino]ethyl]phenoxy]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 165413168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).