2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide

C25H34N12O9 — CID 23557825

IUPAC2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide
SMILESC=NNC(=O)CCC(NC(=O)CCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NC(CCC(=O)NN=C)C(=O)NN=C)C(=O)NN=C
InChIInChI=1S/C25H34N12O9/c1-26-33-18(39)9-6-15(24(45)35-28-3)30-17(38)8-5-14(31-20(41)13-37-21(42)11-12-22(37)43)23(44)32-16(25(46)36-29-4)7-10-19(40)34-27-2/h11-12,14-16H,1-10,13H2,(H,30,38)(H,31,41)(H,32,44)(H,33,39)(H,34,40)(H,35,45)(H,36,46)
InChIKeyUUTVWZZDBBRZSM-UHFFFAOYSA-N
MW646.62 g/mol
LogP-4.37
Rot. Bonds21

About 2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide

2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide (PubChem CID 23557825) has the molecular formula C25H34N12O9 and a molecular weight of 646.62 g/mol. Its IUPAC name is 2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide.

Molecular Properties

Compound Name2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide
PubChem CID23557825
Molecular FormulaC25H34N12O9
Molecular Weight646.62 g/mol
Exact Mass646.26
IUPAC Name2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide
SMILESC=NNC(=O)CCC(NC(=O)CCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NC(CCC(=O)NN=C)C(=O)NN=C)C(=O)NN=C
InChIInChI=1S/C25H34N12O9/c1-26-33-18(39)9-6-15(24(45)35-28-3)30-17(38)8-5-14(31-20(41)13-37-21(42)11-12-22(37)43)23(44)32-16(25(46)36-29-4)7-10-19(40)34-27-2/h11-12,14-16H,1-10,13H2,(H,30,38)(H,31,41)(H,32,44)(H,33,39)(H,34,40)(H,35,45)(H,36,46)
InChIKeyUUTVWZZDBBRZSM-UHFFFAOYSA-N
XLogP-4.37
TPSA290.52 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.62
LogP ≤ 5-4.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide?
The IUPAC name of 2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide (CID 23557825) is 2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide.
What is the SMILES notation for 2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide?
The canonical SMILES for 2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide is C=NNC(=O)CCC(NC(=O)CCC(NC(=O)CN1C(=O)C=CC1=O)C(=O)NC(CCC(=O)NN=C)C(=O)NN=C)C(=O)NN=C.
What is the InChIKey of 2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide?
The InChIKey is UUTVWZZDBBRZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N12O9/c1-26-33-18(39)9-6-15(24(45)35-28-3)30-17(38)8-5-14(31-20(41)13-37-21(42)11-12-22(37)43)23(44)32-16(25(46)36-29-4)7-10-19(40)34-27-2/h11-12,14-16H,1-10,13H2,(H,30,38)(H,31,41)(H,32,44)(H,33,39)(H,34,40)(H,35,45)(H,36,46).
What are the key properties of 2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide?
2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide has a molecular weight of 646.62 g/mol, XLogP of -4.37, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[1,5-bis(2-methylidenehydrazinyl)-1,5-dioxopentan-2-yl]amino]-4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-5-oxopentanoyl]amino]-N,N'-bis(methylideneamino)pentanediamide is sourced from PubChem (CID 23557825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).