(2S,4R)-1-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H64N10O7S3 — CID 175037221

About (2S,4R)-1-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175037221) has the molecular formula C52H64N10O7S3 and a molecular weight of 1037.35 g/mol. Its IUPAC name is (2S,4R)-1-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-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-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175037221
• Molecular Formula: C52H64N10O7S3
• Molecular Weight: 1037.35 g/mol
• Exact Mass: 1036.41
• IUPAC Name: (2S,4R)-1-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccc(NC(=S)NCc5cccnc5)cc4)CC3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H64N10O7S3/c1-34(38-14-16-39(17-15-38)46-35(2)56-33-71-46)57-49(66)44-28-42(63)32-62(44)50(67)47(52(3,4)5)59-45(64)9-7-23-54-48(65)40-12-10-36(11-13-40)31-60-24-26-61(27-25-60)72(68,69)43-20-18-41(19-21-43)58-51(70)55-30-37-8-6-22-53-29-37/h6,8,10-22,29,33-34,42,44,47,63H,7,9,23-28,30-32H2,1-5H3,(H,54,65)(H,57,66)(H,59,64)(H2,55,58,70)/t34-,42+,44-,47?/m0/s1
• InChIKey: YHOGIFMAKMGFMC-GDTBEPQMSA-N
• XLogP: 5.39
• TPSA: 218.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1037.35
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-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-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175037221) is (2S,4R)-1-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-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-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-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-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)CCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccc(NC(=S)NCc5cccnc5)cc4)CC3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is YHOGIFMAKMGFMC-GDTBEPQMSA-N. The full InChI is InChI=1S/C52H64N10O7S3/c1-34(38-14-16-39(17-15-38)46-35(2)56-33-71-46)57-49(66)44-28-42(63)32-62(44)50(67)47(52(3,4)5)59-45(64)9-7-23-54-48(65)40-12-10-36(11-13-40)31-60-24-26-61(27-25-60)72(68,69)43-20-18-41(19-21-43)58-51(70)55-30-37-8-6-22-53-29-37/h6,8,10-22,29,33-34,42,44,47,63H,7,9,23-28,30-32H2,1-5H3,(H,54,65)(H,57,66)(H,59,64)(H2,55,58,70)/t34-,42+,44-,47?/m0/s1.

What are the key properties of (2S,4R)-1-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1037.35 g/mol, XLogP of 5.39, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3,3-dimethyl-2-[4-[[4-[[4-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]sulfonylpiperazin-1-yl]methyl]benzoyl]amino]butanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175037221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).