[4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C74H109N9O13S2 — CID 155448633

About [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 155448633) has the molecular formula C74H109N9O13S2 and a molecular weight of 1396.87 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 155448633
• Molecular Formula: C74H109N9O13S2
• Molecular Weight: 1396.87 g/mol
• Exact Mass: 1395.76
• IUPAC Name: [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCC2C(=O)C=C(SC3CCCCCCCCC3)C2=O)C(C)C)cc1
• InChI: InChI=1S/C74H109N9O13S2/c1-12-49(6)67(59(94-10)43-63(87)83-39-26-32-57(83)69(95-11)50(7)70(90)79-56(73-75-38-40-97-73)41-51-27-20-18-21-28-51)81(8)64(88)45-77-72(92)66(48(4)5)82(9)74(93)96-46-52-34-36-53(37-35-52)78-62(86)44-76-71(91)65(47(2)3)80-61(85)33-25-19-24-31-55-58(84)42-60(68(55)89)98-54-29-22-16-14-13-15-17-23-30-54/h18,20-21,27-28,34-38,40,42,47-50,54-57,59,65-67,69H,12-17,19,22-26,29-33,39,41,43-46H2,1-11H3,(H,76,91)(H,77,92)(H,78,86)(H,79,90)(H,80,85)/t49-,50+,55?,56-,57-,59+,65?,66?,67-,69+/m0/s1
• InChIKey: RMCOFLJRUJEJBC-UVVSRBHOSA-N
• XLogP: 10.30
• TPSA: 281.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.87
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 155448633) is [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCC2C(=O)C=C(SC3CCCCCCCCC3)C2=O)C(C)C)cc1.

What is the InChIKey of [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is RMCOFLJRUJEJBC-UVVSRBHOSA-N. The full InChI is InChI=1S/C74H109N9O13S2/c1-12-49(6)67(59(94-10)43-63(87)83-39-26-32-57(83)69(95-11)50(7)70(90)79-56(73-75-38-40-97-73)41-51-27-20-18-21-28-51)81(8)64(88)45-77-72(92)66(48(4)5)82(9)74(93)96-46-52-34-36-53(37-35-52)78-62(86)44-76-71(91)65(47(2)3)80-61(85)33-25-19-24-31-55-58(84)42-60(68(55)89)98-54-29-22-16-14-13-15-17-23-30-54/h18,20-21,27-28,34-38,40,42,47-50,54-57,59,65-67,69H,12-17,19,22-26,29-33,39,41,43-46H2,1-11H3,(H,76,91)(H,77,92)(H,78,86)(H,79,90)(H,80,85)/t49-,50+,55?,56-,57-,59+,65?,66?,67-,69+/m0/s1.

What are the key properties of [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1396.87 g/mol, XLogP of 10.30, 36 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[6-(3-cyclodecylsulfanyl-2,5-dioxocyclopent-3-en-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-[[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155448633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).