[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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

C88H123N13O17S2 — CID 139542593

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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 139542593) has the molecular formula C88H123N13O17S2 and a molecular weight of 1699.16 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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: 139542593
• Molecular Formula: C88H123N13O17S2
• Molecular Weight: 1699.16 g/mol
• Exact Mass: 1697.86
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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)CC(C)(C)OCCC(C)(C)Oc2ccc(N3C(=O)C(Sc4ccccn4)=C(Sc4ccccn4)C3=O)cc2)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C88H123N13O17S2/c1-19-55(8)73(65(114-17)49-69(103)100-47-28-32-64(100)75(115-18)56(9)78(105)93-57(10)74(104)59-29-21-20-22-30-59)98(15)82(109)71(53(4)5)97-81(108)72(54(6)7)99(16)86(113)116-51-58-35-37-60(38-36-58)94-79(106)63(31-27-46-92-85(89)112)95-80(107)70(52(2)3)96-66(102)50-88(13,14)117-48-43-87(11,12)118-62-41-39-61(40-42-62)101-83(110)76(119-67-33-23-25-44-90-67)77(84(101)111)120-68-34-24-26-45-91-68/h20-26,29-30,33-42,44-45,52-57,63-65,70-75,104H,19,27-28,31-32,43,46-51H2,1-18H3,(H,93,105)(H,94,106)(H,95,107)(H,96,102)(H,97,108)(H3,89,92,112)/t55?,56-,57-,63+,64+,65-,70+,71+,72+,73+,74-,75-/m1/s1
• InChIKey: OXSRHIFVVNQEDI-ITNYOIKPSA-N
• XLogP: 10.48
• TPSA: 391.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1699.16
LogP ≤ 5	10.48
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-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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 139542593) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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)CC(C)(C)OCCC(C)(C)Oc2ccc(N3C(=O)C(Sc4ccccn4)=C(Sc4ccccn4)C3=O)cc2)C(C)C)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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 OXSRHIFVVNQEDI-ITNYOIKPSA-N. The full InChI is InChI=1S/C88H123N13O17S2/c1-19-55(8)73(65(114-17)49-69(103)100-47-28-32-64(100)75(115-18)56(9)78(105)93-57(10)74(104)59-29-21-20-22-30-59)98(15)82(109)71(53(4)5)97-81(108)72(54(6)7)99(16)86(113)116-51-58-35-37-60(38-36-58)94-79(106)63(31-27-46-92-85(89)112)95-80(107)70(52(2)3)96-66(102)50-88(13,14)117-48-43-87(11,12)118-62-41-39-61(40-42-62)101-83(110)76(119-67-33-23-25-44-90-67)77(84(101)111)120-68-34-24-26-45-91-68/h20-26,29-30,33-42,44-45,52-57,63-65,70-75,104H,19,27-28,31-32,43,46-51H2,1-18H3,(H,93,105)(H,94,106)(H,95,107)(H,96,102)(H,97,108)(H3,89,92,112)/t55?,56-,57-,63+,64+,65-,70+,71+,72+,73+,74-,75-/m1/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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 1699.16 g/mol, XLogP of 10.48, 45 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-[[3-[3-[4-[2,5-dioxo-3,4-bis(pyridin-2-ylsulfanyl)pyrrol-1-yl]phenoxy]-3-methylbutoxy]-3-methylbutanoyl]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 139542593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).