(2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C61H84N12O8S2 — CID 155163824

About (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155163824) has the molecular formula C61H84N12O8S2 and a molecular weight of 1177.55 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 155163824
• Molecular Formula: C61H84N12O8S2
• Molecular Weight: 1177.55 g/mol
• Exact Mass: 1176.60
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CC2)c(C)cc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C61H84N12O8S2/c1-40(2)83(79,80)52-18-16-15-17-47(52)66-59-63-38-64-60(69-59)67-48-33-41(3)49(35-51(48)81-8)71-27-25-45(26-28-71)70-29-31-72(32-30-70)54(76)20-14-12-10-9-11-13-19-53(75)68-56(61(5,6)7)58(78)73-37-46(74)34-50(73)57(77)62-36-43-21-23-44(24-22-43)55-42(4)65-39-82-55/h15-18,21-24,33,35,38-40,45-46,50,56,74H,9-14,19-20,25-32,34,36-37H2,1-8H3,(H,62,77)(H,68,75)(H2,63,64,66,67,69)/t46-,50+,56-/m1/s1
• InChIKey: ZGBOUVVIKASVEW-MLBDISCASA-N
• XLogP: 8.33
• TPSA: 244.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.55
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155163824) is (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(N2CCC(N3CCN(C(=O)CCCCCCCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)CC2)c(C)cc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZGBOUVVIKASVEW-MLBDISCASA-N. The full InChI is InChI=1S/C61H84N12O8S2/c1-40(2)83(79,80)52-18-16-15-17-47(52)66-59-63-38-64-60(69-59)67-48-33-41(3)49(35-51(48)81-8)71-27-25-45(26-28-71)70-29-31-72(32-30-70)54(76)20-14-12-10-9-11-13-19-53(75)68-56(61(5,6)7)58(78)73-37-46(74)34-50(73)57(77)62-36-43-21-23-44(24-22-43)55-42(4)65-39-82-55/h15-18,21-24,33,35,38-40,45-46,50,56,74H,9-14,19-20,25-32,34,36-37H2,1-8H3,(H,62,77)(H,68,75)(H2,63,64,66,67,69)/t46-,50+,56-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1177.55 g/mol, XLogP of 8.33, 24 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[[10-[4-[1-[5-methoxy-2-methyl-4-[[4-(2-propan-2-ylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]-10-oxodecanoyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155163824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).