(2S,4R)-1-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C87H114ClF3N12O11S4 — CID 176742098

About (2S,4R)-1-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]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-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176742098) has the molecular formula C87H114ClF3N12O11S4 and a molecular weight of 1724.66 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]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-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176742098
• Molecular Formula: C87H114ClF3N12O11S4
• Molecular Weight: 1724.66 g/mol
• Exact Mass: 1722.73
• IUPAC Name: (2S,4R)-1-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]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(NC(=O)CN(C)CCC(=O)N2CCC(C3CCN(C[C@]4(C)CCC(c5ccc(Cl)cc5)=C(CN5CCN(c6ccc(C(=O)NS(=O)(=O)c7ccc(N[C@H](CCN8CCCOCC8)CSc8ccccc8)c(S(=O)(=O)C(F)(F)F)c7)cc6)CC5)C4)CC3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C87H114ClF3N12O11S4/c1-59(61-14-16-65(17-15-61)80-60(2)92-58-116-80)93-83(108)76-50-71(104)54-103(76)84(109)81(85(3,4)5)95-78(105)55-97(7)37-34-79(106)102-41-31-63(32-42-102)62-29-38-100(39-30-62)57-86(6)35-28-74(64-18-22-68(88)23-19-64)67(52-86)53-99-43-45-101(46-44-99)70-24-20-66(21-25-70)82(107)96-118(112,113)73-26-27-75(77(51-73)117(110,111)87(89,90)91)94-69(56-115-72-12-9-8-10-13-72)33-40-98-36-11-48-114-49-47-98/h8-10,12-27,51,58-59,62-63,69,71,76,81,94,104H,11,28-50,52-57H2,1-7H3,(H,93,108)(H,95,105)(H,96,107)/t59-,69+,71+,76-,81?,86+/m0/s1
• InChIKey: ULHDXQNWTGIHSB-RUPQODCNSA-N
• XLogP: 12.28
• TPSA: 266.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.66
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]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-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176742098) is (2S,4R)-1-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]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-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]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-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]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(NC(=O)CN(C)CCC(=O)N2CCC(C3CCN(C[C@]4(C)CCC(c5ccc(Cl)cc5)=C(CN5CCN(c6ccc(C(=O)NS(=O)(=O)c7ccc(N[C@H](CCN8CCCOCC8)CSc8ccccc8)c(S(=O)(=O)C(F)(F)F)c7)cc6)CC5)C4)CC3)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]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 ULHDXQNWTGIHSB-RUPQODCNSA-N. The full InChI is InChI=1S/C87H114ClF3N12O11S4/c1-59(61-14-16-65(17-15-61)80-60(2)92-58-116-80)93-83(108)76-50-71(104)54-103(76)84(109)81(85(3,4)5)95-78(105)55-97(7)37-34-79(106)102-41-31-63(32-42-102)62-29-38-100(39-30-62)57-86(6)35-28-74(64-18-22-68(88)23-19-64)67(52-86)53-99-43-45-101(46-44-99)70-24-20-66(21-25-70)82(107)96-118(112,113)73-26-27-75(77(51-73)117(110,111)87(89,90)91)94-69(56-115-72-12-9-8-10-13-72)33-40-98-36-11-48-114-49-47-98/h8-10,12-27,51,58-59,62-63,69,71,76,81,94,104H,11,28-50,52-57H2,1-7H3,(H,93,108)(H,95,105)(H,96,107)/t59-,69+,71+,76-,81?,86+/m0/s1.

What are the key properties of (2S,4R)-1-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]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-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]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 1724.66 g/mol, XLogP of 12.28, 30 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[[3-[4-[1-[[(1R)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]piperidin-4-yl]piperidin-1-yl]-3-oxopropyl]-methylamino]acetyl]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 176742098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).