(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide

C55H102ClN13O9S — CID 176777379

About (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176777379) has the molecular formula C55H102ClN13O9S and a molecular weight of 1157.02 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176777379
• Molecular Formula: C55H102ClN13O9S
• Molecular Weight: 1157.02 g/mol
• Exact Mass: 1155.73
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCC(CC)C1CC(N[C@H]2CC[C@H](NCC(=O)NCCCC3CN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4CCC(C5SCNC5C)CC4)C(C)(C)C)NN3)C2)N2NCC(Cl)C2N1
• InChI: InChI=1S/C55H102ClN13O9S/c1-7-38(8-2)45-28-47(69-52(63-45)44(56)30-61-69)62-41-16-15-40(26-41)58-31-48(71)57-17-9-10-42-32-67(66-65-42)18-19-75-20-21-76-22-23-77-24-25-78-34-49(72)64-51(55(4,5)6)54(74)68-33-43(70)27-46(68)53(73)59-29-37-11-13-39(14-12-37)50-36(3)60-35-79-50/h36-47,50-52,58,60-63,65-66,70H,7-35H2,1-6H3,(H,57,71)(H,59,73)(H,64,72)/t36?,37?,39?,40-,41-,42?,43+,44?,45?,46-,47?,50?,51+,52?/m0/s1
• InChIKey: YVCYOTHWPDYHQW-NQNNHQNXSA-N
• XLogP: 1.09
• TPSA: 255.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.02
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide (CID 176777379) is (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide is CCC(CC)C1CC(N[C@H]2CC[C@H](NCC(=O)NCCCC3CN(CCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC4CCC(C5SCNC5C)CC4)C(C)(C)C)NN3)C2)N2NCC(Cl)C2N1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is YVCYOTHWPDYHQW-NQNNHQNXSA-N. The full InChI is InChI=1S/C55H102ClN13O9S/c1-7-38(8-2)45-28-47(69-52(63-45)44(56)30-61-69)62-41-16-15-40(26-41)58-31-48(71)57-17-9-10-42-32-67(66-65-42)18-19-75-20-21-76-22-23-77-24-25-78-34-49(72)64-51(55(4,5)6)54(74)68-33-43(70)27-46(68)53(73)59-29-37-11-13-39(14-12-37)50-36(3)60-35-79-50/h36-47,50-52,58,60-63,65-66,70H,7-35H2,1-6H3,(H,57,71)(H,59,73)(H,64,72)/t36?,37?,39?,40-,41-,42?,43+,44?,45?,46-,47?,50?,51+,52?/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1157.02 g/mol, XLogP of 1.09, 32 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[4-[3-[[2-[[(1S,3S)-3-[(3-chloro-5-pentan-3-yl-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]amino]acetyl]amino]propyl]triazolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176777379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).