(2S,4R)-1-[(2S)-2-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C56H75N11O6S2 — CID 172514069

About (2S,4R)-1-[(2S)-2-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]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-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 172514069) has the molecular formula C56H75N11O6S2 and a molecular weight of 1062.42 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]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-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 172514069
• Molecular Formula: C56H75N11O6S2
• Molecular Weight: 1062.42 g/mol
• Exact Mass: 1061.53
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]amino]-3,3-dimethylbutanoyl]-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@@H](NC(=O)/C=C/C(=O)N2CC3(CN(CCCCCCCC(=O)Nc4cccc(Sc5cnc(N6CCC(C)(N)CC6)cn5)c4)C3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H75N11O6S2/c1-37(39-16-18-40(19-17-39)50-38(2)60-36-74-50)61-52(72)44-28-42(68)31-67(44)53(73)51(54(3,4)5)63-47(70)20-21-49(71)66-34-56(35-66)32-64(33-56)24-11-9-7-8-10-15-46(69)62-41-13-12-14-43(27-41)75-48-30-58-45(29-59-48)65-25-22-55(6,57)23-26-65/h12-14,16-21,27,29-30,36-37,42,44,51,68H,7-11,15,22-26,28,31-35,57H2,1-6H3,(H,61,72)(H,62,69)(H,63,70)/b21-20+/t37-,42+,44-,51+/m0/s1
• InChIKey: LFFPTNRXDWUQOA-WEHQVGRDSA-N
• XLogP: 6.73
• TPSA: 219.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.42
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]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-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 172514069) is (2S,4R)-1-[(2S)-2-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]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-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]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-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]amino]-3,3-dimethylbutanoyl]-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@@H](NC(=O)/C=C/C(=O)N2CC3(CN(CCCCCCCC(=O)Nc4cccc(Sc5cnc(N6CCC(C)(N)CC6)cn5)c4)C3)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]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 LFFPTNRXDWUQOA-WEHQVGRDSA-N. The full InChI is InChI=1S/C56H75N11O6S2/c1-37(39-16-18-40(19-17-39)50-38(2)60-36-74-50)61-52(72)44-28-42(68)31-67(44)53(73)51(54(3,4)5)63-47(70)20-21-49(71)66-34-56(35-66)32-64(33-56)24-11-9-7-8-10-15-46(69)62-41-13-12-14-43(27-41)75-48-30-58-45(29-59-48)65-25-22-55(6,57)23-26-65/h12-14,16-21,27,29-30,36-37,42,44,51,68H,7-11,15,22-26,28,31-35,57H2,1-6H3,(H,61,72)(H,62,69)(H,63,70)/b21-20+/t37-,42+,44-,51+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]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-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]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 1062.42 g/mol, XLogP of 6.73, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[(E)-4-[6-[8-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylanilino]-8-oxooctyl]-2,6-diazaspiro[3.3]heptan-2-yl]-4-oxobut-2-enoyl]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 172514069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).