[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C88H119F2N11O19S2 — CID 167194663

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 167194663) has the molecular formula C88H119F2N11O19S2 and a molecular weight of 1737.11 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 167194663
• Molecular Formula: C88H119F2N11O19S2
• Molecular Weight: 1737.11 g/mol
• Exact Mass: 1735.81
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCOCCOc2c(F)cc(N3C(=O)C(Sc4ccccc4)=C(Sc4ccccc4)C3=O)cc2F)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C88H119F2N11O19S2/c1-15-55(8)74(68(114-13)49-70(103)100-40-26-34-67(100)76(115-14)56(9)80(105)93-57(10)75(104)59-27-19-16-20-28-59)98(11)84(109)72(53(4)5)97-83(108)73(54(6)7)99(12)88(113)120-50-58-35-37-60(38-36-58)94-81(106)66(33-25-39-92-87(91)112)95-82(107)71(52(2)3)96-69(102)51-118-44-43-116-41-42-117-45-46-119-77-64(89)47-61(48-65(77)90)101-85(110)78(121-62-29-21-17-22-30-62)79(86(101)111)122-63-31-23-18-24-32-63/h16-24,27-32,35-38,47-48,52-57,66-68,71-76,104H,15,25-26,33-34,39-46,49-51H2,1-14H3,(H,93,105)(H,94,106)(H,95,107)(H,96,102)(H,97,108)(H3,91,92,112)/t55?,56-,57-,66+,67+,68-,71+,72+,73+,74+,75-,76-/m1/s1
• InChIKey: DZKRTBBBQJYMST-VYJRBXTOSA-N
• XLogP: 9.67
• TPSA: 383.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1737.11
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 167194663) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCOCCOc2c(F)cc(N3C(=O)C(Sc4ccccc4)=C(Sc4ccccc4)C3=O)cc2F)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is DZKRTBBBQJYMST-VYJRBXTOSA-N. The full InChI is InChI=1S/C88H119F2N11O19S2/c1-15-55(8)74(68(114-13)49-70(103)100-40-26-34-67(100)76(115-14)56(9)80(105)93-57(10)75(104)59-27-19-16-20-28-59)98(11)84(109)72(53(4)5)97-83(108)73(54(6)7)99(12)88(113)120-50-58-35-37-60(38-36-58)94-81(106)66(33-25-39-92-87(91)112)95-82(107)71(52(2)3)96-69(102)51-118-44-43-116-41-42-117-45-46-119-77-64(89)47-61(48-65(77)90)101-85(110)78(121-62-29-21-17-22-30-62)79(86(101)111)122-63-31-23-18-24-32-63/h16-24,27-32,35-38,47-48,52-57,66-68,71-76,104H,15,25-26,33-34,39-46,49-51H2,1-14H3,(H,93,105)(H,94,106)(H,95,107)(H,96,102)(H,97,108)(H3,91,92,112)/t55?,56-,57-,66+,67+,68-,71+,72+,73+,74+,75-,76-/m1/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1737.11 g/mol, XLogP of 9.67, 49 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[2-[2-[2-[4-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]-2,6-difluorophenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 167194663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).