2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide

C22H34N12O6 — CID 23557821

IUPAC2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide
SMILESC=NNC(=O)CN(CCN(CCN(CC(=O)NN=C)CC(=O)NN=C)CCN1C(=O)C=CC1=O)CC(=O)NN=C
InChIInChI=1S/C22H34N12O6/c1-23-27-17(35)13-32(14-18(36)28-24-2)9-7-31(11-12-34-21(39)5-6-22(34)40)8-10-33(15-19(37)29-25-3)16-20(38)30-26-4/h5-6H,1-4,7-16H2,(H,27,35)(H,28,36)(H,29,37)(H,30,38)
InChIKeyUQYZFRACSSVIPB-UHFFFAOYSA-N
MW562.59 g/mol
LogP-4.26
Rot. Bonds21

About 2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide

2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide (PubChem CID 23557821) has the molecular formula C22H34N12O6 and a molecular weight of 562.59 g/mol. Its IUPAC name is 2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide.

Molecular Properties

Compound Name2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide
PubChem CID23557821
Molecular FormulaC22H34N12O6
Molecular Weight562.59 g/mol
Exact Mass562.27
IUPAC Name2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide
SMILESC=NNC(=O)CN(CCN(CCN(CC(=O)NN=C)CC(=O)NN=C)CCN1C(=O)C=CC1=O)CC(=O)NN=C
InChIInChI=1S/C22H34N12O6/c1-23-27-17(35)13-32(14-18(36)28-24-2)9-7-31(11-12-34-21(39)5-6-22(34)40)8-10-33(15-19(37)29-25-3)16-20(38)30-26-4/h5-6H,1-4,7-16H2,(H,27,35)(H,28,36)(H,29,37)(H,30,38)
InChIKeyUQYZFRACSSVIPB-UHFFFAOYSA-N
XLogP-4.26
TPSA212.94 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 5-4.26
H-Bond Donors ≤ 54
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-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide?
The IUPAC name of 2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide (CID 23557821) is 2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide.
What is the SMILES notation for 2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide?
The canonical SMILES for 2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide is C=NNC(=O)CN(CCN(CCN(CC(=O)NN=C)CC(=O)NN=C)CCN1C(=O)C=CC1=O)CC(=O)NN=C.
What is the InChIKey of 2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide?
The InChIKey is UQYZFRACSSVIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N12O6/c1-23-27-17(35)13-32(14-18(36)28-24-2)9-7-31(11-12-34-21(39)5-6-22(34)40)8-10-33(15-19(37)29-25-3)16-20(38)30-26-4/h5-6H,1-4,7-16H2,(H,27,35)(H,28,36)(H,29,37)(H,30,38).
What are the key properties of 2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide?
2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide has a molecular weight of 562.59 g/mol, XLogP of -4.26, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-[2-(2-methylidenehydrazinyl)-2-oxoethyl]amino]-N-(methylideneamino)acetamide is sourced from PubChem (CID 23557821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).