(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide

C54H93N9O12S3 — CID 169316911

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 169316911) has the molecular formula C54H93N9O12S3 and a molecular weight of 1156.59 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 169316911
• Molecular Formula: C54H93N9O12S3
• Molecular Weight: 1156.59 g/mol
• Exact Mass: 1155.61
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1NCSC1C1CCC(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NCC2CCCC(C3CCCC(C4CSC(NC(=O)CNC(=O)C5CCN(S(C)(=O)=O)C5)N4)C3)C2)C(C)(C)C)CC1
• InChI: InChI=1S/C54H93N9O12S3/c1-34-48(77-33-58-34)37-14-12-35(13-15-37)25-56-51(69)44-24-42(64)29-63(44)52(70)49(54(2,3)4)60-47(67)31-75-21-19-73-18-20-74-30-46(66)55-26-36-8-6-9-38(22-36)39-10-7-11-40(23-39)43-32-76-53(59-43)61-45(65)27-57-50(68)41-16-17-62(28-41)78(5,71)72/h34-44,48-49,53,58-59,64H,6-33H2,1-5H3,(H,55,66)(H,56,69)(H,57,68)(H,60,67)(H,61,65)/t34?,35?,36?,37?,38?,39?,40?,41?,42-,43?,44+,48?,49-,53?/m1/s1
• InChIKey: UYTLVEKEFUKKSH-HETVWDBKSA-N
• XLogP: 1.73
• TPSA: 275.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.59
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide (CID 169316911) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-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)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide is CC1NCSC1C1CCC(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCC(=O)NCC2CCCC(C3CCCC(C4CSC(NC(=O)CNC(=O)C5CCN(S(C)(=O)=O)C5)N4)C3)C2)C(C)(C)C)CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UYTLVEKEFUKKSH-HETVWDBKSA-N. The full InChI is InChI=1S/C54H93N9O12S3/c1-34-48(77-33-58-34)37-14-12-35(13-15-37)25-56-51(69)44-24-42(64)29-63(44)52(70)49(54(2,3)4)60-47(67)31-75-21-19-73-18-20-74-30-46(66)55-26-36-8-6-9-38(22-36)39-10-7-11-40(23-39)43-32-76-53(59-43)61-45(65)27-57-50(68)41-16-17-62(28-41)78(5,71)72/h34-44,48-49,53,58-59,64H,6-33H2,1-5H3,(H,55,66)(H,56,69)(H,57,68)(H,60,67)(H,61,65)/t34?,35?,36?,37?,38?,39?,40?,41?,42-,43?,44+,48?,49-,53?/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1156.59 g/mol, XLogP of 1.73, 25 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[[3-[3-[2-[[2-[(1-methylsulfonylpyrrolidine-3-carbonyl)amino]acetyl]amino]-1,3-thiazolidin-4-yl]cyclohexyl]cyclohexyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazolidin-5-yl)cyclohexyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169316911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).