(2S,4R)-1-[(2S)-2-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C83H108ClN9O11S4 — CID 165002228

About (2S,4R)-1-[(2S)-2-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-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-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 165002228) has the molecular formula C83H108ClN9O11S4 and a molecular weight of 1571.55 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-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-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 165002228
• Molecular Formula: C83H108ClN9O11S4
• Molecular Weight: 1571.55 g/mol
• Exact Mass: 1569.67
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-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)CCCCCCN2CCN(C(=O)C3(C)CCC(c4ccc(Cl)cc4)=C(CN4CCN(c5ccc(C(=O)CS(=O)(=O)c6ccc(C[C@H](CCN7CCOCC7)CSc7ccccc7)c(S(C)(=O)=O)c6)cc5)CC4)C3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C83H108ClN9O11S4/c1-58(61-18-20-64(21-19-61)77-59(2)85-57-106-77)86-79(97)73-50-69(94)54-93(73)80(98)78(82(3,4)5)87-76(96)17-13-8-9-14-35-88-37-43-92(44-38-88)81(99)83(6)34-32-72(62-22-27-67(84)28-23-62)66(52-83)53-90-39-41-91(42-40-90)68-29-24-63(25-30-68)74(95)56-108(102,103)71-31-26-65(75(51-71)107(7,100)101)49-60(33-36-89-45-47-104-48-46-89)55-105-70-15-11-10-12-16-70/h10-12,15-16,18-31,51,57-58,60,69,73,78,94H,8-9,13-14,17,32-50,52-56H2,1-7H3,(H,86,97)(H,87,96)/t58-,60-,69+,73-,78+,83?/m0/s1
• InChIKey: IKRVHIKUPHZKEH-VHGDTNHPSA-N
• XLogP: 11.74
• TPSA: 239.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.55
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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)-2-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-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-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 165002228) is (2S,4R)-1-[(2S)-2-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-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-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-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-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-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)CCCCCCN2CCN(C(=O)C3(C)CCC(c4ccc(Cl)cc4)=C(CN4CCN(c5ccc(C(=O)CS(=O)(=O)c6ccc(C[C@H](CCN7CCOCC7)CSc7ccccc7)c(S(C)(=O)=O)c6)cc5)CC4)C3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is IKRVHIKUPHZKEH-VHGDTNHPSA-N. The full InChI is InChI=1S/C83H108ClN9O11S4/c1-58(61-18-20-64(21-19-61)77-59(2)85-57-106-77)86-79(97)73-50-69(94)54-93(73)80(98)78(82(3,4)5)87-76(96)17-13-8-9-14-35-88-37-43-92(44-38-88)81(99)83(6)34-32-72(62-22-27-67(84)28-23-62)66(52-83)53-90-39-41-91(42-40-90)68-29-24-63(25-30-68)74(95)56-108(102,103)71-31-26-65(75(51-71)107(7,100)101)49-60(33-36-89-45-47-104-48-46-89)55-105-70-15-11-10-12-16-70/h10-12,15-16,18-31,51,57-58,60,69,73,78,94H,8-9,13-14,17,32-50,52-56H2,1-7H3,(H,86,97)(H,87,96)/t58-,60-,69+,73-,78+,83?/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-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-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-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 1571.55 g/mol, XLogP of 11.74, 31 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[7-[4-[4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[2-[3-methylsulfonyl-4-[(2R)-4-morpholin-4-yl-2-(phenylsulfanylmethyl)butyl]phenyl]sulfonylacetyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-ene-1-carbonyl]piperazin-1-yl]heptanoylamino]-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 165002228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).