6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide

C77H124N16O20S4 — CID 160713514

IUPAC6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
SMILESCNCCNC(=O)[C@H](CC(C)=O)N(C)C(=O)CCCCCSC1CC(=O)N(C(N2C(=O)CC(SCCCCCC(=O)N(C)[C@@H](CC(C)=O)C(=O)NCCNC)C2=O)(N2C(=O)CC(SCCCCCC(=O)N(C)[C@@H](CC(C)=O)C(=O)NCCNC)C2=O)N2C(=O)CC(SCCCCCC(=O)N(C)[C@@H](CC(C)=O)C(=O)NCCNC)C2=O)C1=O
InChIInChI=1S/C77H124N16O20S4/c1-49(94)41-53(69(106)82-33-29-78-5)86(9)61(98)25-17-13-21-37-114-57-45-65(102)90(73(57)110)77(91-66(103)46-58(74(91)111)115-38-22-14-18-26-62(99)87(10)54(42-50(2)95)70(107)83-34-30-79-6,92-67(104)47-59(75(92)112)116-39-23-15-19-27-63(100)88(11)55(43-51(3)96)71(108)84-35-31-80-7)93-68(105)48-60(76(93)113)117-40-24-16-20-28-64(101)89(12)56(44-52(4)97)72(109)85-36-32-81-8/h53-60,78-81H,13-48H2,1-12H3,(H,82,106)(H,83,107)(H,84,108)(H,85,109)/t53-,54-,55-,56-,57?,58?,59?,60?,77?/m0/s1
InChIKeyRSDZYTJYONKSDS-BBRJXTKESA-N
MW1722.20 g/mol
LogP-0.15
Rot. Bonds60

About 6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide

6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide (PubChem CID 160713514) has the molecular formula C77H124N16O20S4 and a molecular weight of 1722.20 g/mol. Its IUPAC name is 6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
PubChem CID160713514
Molecular FormulaC77H124N16O20S4
Molecular Weight1722.20 g/mol
Exact Mass1720.81
IUPAC Name6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
SMILESCNCCNC(=O)[C@H](CC(C)=O)N(C)C(=O)CCCCCSC1CC(=O)N(C(N2C(=O)CC(SCCCCCC(=O)N(C)[C@@H](CC(C)=O)C(=O)NCCNC)C2=O)(N2C(=O)CC(SCCCCCC(=O)N(C)[C@@H](CC(C)=O)C(=O)NCCNC)C2=O)N2C(=O)CC(SCCCCCC(=O)N(C)[C@@H](CC(C)=O)C(=O)NCCNC)C2=O)C1=O
InChIInChI=1S/C77H124N16O20S4/c1-49(94)41-53(69(106)82-33-29-78-5)86(9)61(98)25-17-13-21-37-114-57-45-65(102)90(73(57)110)77(91-66(103)46-58(74(91)111)115-38-22-14-18-26-62(99)87(10)54(42-50(2)95)70(107)83-34-30-79-6,92-67(104)47-59(75(92)112)116-39-23-15-19-27-63(100)88(11)55(43-51(3)96)71(108)84-35-31-80-7)93-68(105)48-60(76(93)113)117-40-24-16-20-28-64(101)89(12)56(44-52(4)97)72(109)85-36-32-81-8/h53-60,78-81H,13-48H2,1-12H3,(H,82,106)(H,83,107)(H,84,108)(H,85,109)/t53-,54-,55-,56-,57?,58?,59?,60?,77?/m0/s1
InChIKeyRSDZYTJYONKSDS-BBRJXTKESA-N
XLogP-0.15
TPSA463.56 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds60
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide with MolForge

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Related Compounds

6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 67989749
2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392219
N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
CID 145348726
N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide
CID 162257671
N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide
CID 147189988
N-methyl-N-[1-[3-(methylamino)propylamino]-1,4-dioxopentan-2-yl]heptanamide
CID 171836170
(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide
CID 118461670
4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid
CID 123487806
2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide
CID 159109336
N-[2-(dimethylamino)ethyl]-2-[6-[1-(5,5-dimethyl-4-oxohexyl)-2,5-dioxopyrrolidin-3-yl]sulfanylhexanoyl-methylamino]-N,5,5-trimethyl-4-oxohexanamide
CID 159118750
N-butyl-2-[methyl(4-oxopentanoyl)amino]-4-oxopentanamide
CID 159896807
3-(1-tert-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylpropanamide
CID 171560856

Frequently Asked Questions

What is the IUPAC name of 6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide?
The IUPAC name of 6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide (CID 160713514) is 6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide.
What is the SMILES notation for 6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide?
The canonical SMILES for 6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide is CNCCNC(=O)[C@H](CC(C)=O)N(C)C(=O)CCCCCSC1CC(=O)N(C(N2C(=O)CC(SCCCCCC(=O)N(C)[C@@H](CC(C)=O)C(=O)NCCNC)C2=O)(N2C(=O)CC(SCCCCCC(=O)N(C)[C@@H](CC(C)=O)C(=O)NCCNC)C2=O)N2C(=O)CC(SCCCCCC(=O)N(C)[C@@H](CC(C)=O)C(=O)NCCNC)C2=O)C1=O.
What is the InChIKey of 6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide?
The InChIKey is RSDZYTJYONKSDS-BBRJXTKESA-N. The full InChI is InChI=1S/C77H124N16O20S4/c1-49(94)41-53(69(106)82-33-29-78-5)86(9)61(98)25-17-13-21-37-114-57-45-65(102)90(73(57)110)77(91-66(103)46-58(74(91)111)115-38-22-14-18-26-62(99)87(10)54(42-50(2)95)70(107)83-34-30-79-6,92-67(104)47-59(75(92)112)116-39-23-15-19-27-63(100)88(11)55(43-51(3)96)71(108)84-35-31-80-7)93-68(105)48-60(76(93)113)117-40-24-16-20-28-64(101)89(12)56(44-52(4)97)72(109)85-36-32-81-8/h53-60,78-81H,13-48H2,1-12H3,(H,82,106)(H,83,107)(H,84,108)(H,85,109)/t53-,54-,55-,56-,57?,58?,59?,60?,77?/m0/s1.
What are the key properties of 6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide?
6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide has a molecular weight of 1722.20 g/mol, XLogP of -0.15, 60 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide is sourced from PubChem (CID 160713514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).