2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide

C42H62N18O15 — CID 23557824

IUPAC2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide
SMILESC=NNC(=O)CCNC(=O)CCC(NC(=O)CCNC(=O)CCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCC(=O)NC(CC(=O)NCCC(=O)NN=C)C(=O)NCCC(=O)NN=C)C(=O)NCCC(=O)NN=C
InChIInChI=1S/C42H62N18O15/c1-43-56-32(65)13-18-48-29(62)7-5-25(40(73)51-21-15-34(67)58-45-3)53-30(63)11-17-47-28(61)8-6-26(54-37(70)24-60-38(71)9-10-39(60)72)41(74)50-20-12-31(64)55-27(42(75)52-22-16-35(68)59-46-4)23-36(69)49-19-14-33(66)57-44-2/h9-10,25-27H,1-8,11-24H2,(H,47,61)(H,48,62)(H,49,69)(H,50,74)(H,51,73)(H,52,75)(H,53,63)(H,54,70)(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H,59,68)
InChIKeyDYIYDPPNNCYEJM-UHFFFAOYSA-N
MW1059.07 g/mol
LogP-7.72
Rot. Bonds38

About 2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide

2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide (PubChem CID 23557824) has the molecular formula C42H62N18O15 and a molecular weight of 1059.07 g/mol. Its IUPAC name is 2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide.

Molecular Properties

Compound Name2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide
PubChem CID23557824
Molecular FormulaC42H62N18O15
Molecular Weight1059.07 g/mol
Exact Mass1058.46
IUPAC Name2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide
SMILESC=NNC(=O)CCNC(=O)CCC(NC(=O)CCNC(=O)CCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCC(=O)NC(CC(=O)NCCC(=O)NN=C)C(=O)NCCC(=O)NN=C)C(=O)NCCC(=O)NN=C
InChIInChI=1S/C42H62N18O15/c1-43-56-32(65)13-18-48-29(62)7-5-25(40(73)51-21-15-34(67)58-45-3)53-30(63)11-17-47-28(61)8-6-26(54-37(70)24-60-38(71)9-10-39(60)72)41(74)50-20-12-31(64)55-27(42(75)52-22-16-35(68)59-46-4)23-36(69)49-19-14-33(66)57-44-2/h9-10,25-27H,1-8,11-24H2,(H,47,61)(H,48,62)(H,49,69)(H,50,74)(H,51,73)(H,52,75)(H,53,63)(H,54,70)(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H,59,68)
InChIKeyDYIYDPPNNCYEJM-UHFFFAOYSA-N
XLogP-7.72
TPSA465.12 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.07
LogP ≤ 5-7.72
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide?
The IUPAC name of 2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide (CID 23557824) is 2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide.
What is the SMILES notation for 2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide?
The canonical SMILES for 2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide is C=NNC(=O)CCNC(=O)CCC(NC(=O)CCNC(=O)CCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCC(=O)NC(CC(=O)NCCC(=O)NN=C)C(=O)NCCC(=O)NN=C)C(=O)NCCC(=O)NN=C.
What is the InChIKey of 2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide?
The InChIKey is DYIYDPPNNCYEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N18O15/c1-43-56-32(65)13-18-48-29(62)7-5-25(40(73)51-21-15-34(67)58-45-3)53-30(63)11-17-47-28(61)8-6-26(54-37(70)24-60-38(71)9-10-39(60)72)41(74)50-20-12-31(64)55-27(42(75)52-22-16-35(68)59-46-4)23-36(69)49-19-14-33(66)57-44-2/h9-10,25-27H,1-8,11-24H2,(H,47,61)(H,48,62)(H,49,69)(H,50,74)(H,51,73)(H,52,75)(H,53,63)(H,54,70)(H,55,64)(H,56,65)(H,57,66)(H,58,67)(H,59,68).
What are the key properties of 2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide?
2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide has a molecular weight of 1059.07 g/mol, XLogP of -7.72, 38 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[[3-[[1,4-bis[[3-(2-methylidenehydrazinyl)-3-oxopropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]propanoylamino]-N,N'-bis[3-(2-methylidenehydrazinyl)-3-oxopropyl]pentanediamide is sourced from PubChem (CID 23557824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).