2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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

C40H68N24O12 — CID 91402831

IUPAC2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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
SMILESC=NNC(=O)CN(CCN(CCN(CC(=O)NN=C)CC(=O)NN=C)CCN1C(=O)C=CC1=O)CC(=O)NN=C.NNC(=O)CN(CCN(CCN(CC(=O)NN)CC(=O)NN)CCN1C(=O)C=CC1=O)CC(=O)NN
InChIInChI=1S/C22H34N12O6.C18H34N12O6/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;19-23-13(31)9-28(10-14(32)24-20)5-3-27(7-8-30-17(35)1-2-18(30)36)4-6-29(11-15(33)25-21)12-16(34)26-22/h5-6H,1-4,7-16H2,(H,27,35)(H,28,36)(H,29,37)(H,30,38);1-2H,3-12,19-22H2,(H,23,31)(H,24,32)(H,25,33)(H,26,34)
InChIKeyGAEOWJKHECQBNR-UHFFFAOYSA-N
MW1077.14 g/mol
LogP-11.48
Rot. Bonds38

About 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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 91402831) has the molecular formula C40H68N24O12 and a molecular weight of 1077.14 g/mol. Its IUPAC name is 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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 CID91402831
Molecular FormulaC40H68N24O12
Molecular Weight1077.14 g/mol
Exact Mass1076.54
IUPAC Name2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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
SMILESC=NNC(=O)CN(CCN(CCN(CC(=O)NN=C)CC(=O)NN=C)CCN1C(=O)C=CC1=O)CC(=O)NN=C.NNC(=O)CN(CCN(CCN(CC(=O)NN)CC(=O)NN)CCN1C(=O)C=CC1=O)CC(=O)NN
InChIInChI=1S/C22H34N12O6.C18H34N12O6/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;19-23-13(31)9-28(10-14(32)24-20)5-3-27(7-8-30-17(35)1-2-18(30)36)4-6-29(11-15(33)25-21)12-16(34)26-22/h5-6H,1-4,7-16H2,(H,27,35)(H,28,36)(H,29,37)(H,30,38);1-2H,3-12,19-22H2,(H,23,31)(H,24,32)(H,25,33)(H,26,34)
InChIKeyGAEOWJKHECQBNR-UHFFFAOYSA-N
XLogP-11.48
TPSA480.52 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.14
LogP ≤ 5-11.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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 91402831) is 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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.NNC(=O)CN(CCN(CCN(CC(=O)NN)CC(=O)NN)CCN1C(=O)C=CC1=O)CC(=O)NN.
What is the InChIKey of 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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 GAEOWJKHECQBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N12O6.C18H34N12O6/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;19-23-13(31)9-28(10-14(32)24-20)5-3-27(7-8-30-17(35)1-2-18(30)36)4-6-29(11-15(33)25-21)12-16(34)26-22/h5-6H,1-4,7-16H2,(H,27,35)(H,28,36)(H,29,37)(H,30,38);1-2H,3-12,19-22H2,(H,23,31)(H,24,32)(H,25,33)(H,26,34).
What are the key properties of 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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 1077.14 g/mol, XLogP of -11.48, 38 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(2-hydrazinyl-2-oxoethyl)amino]ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethyl-(2-hydrazinyl-2-oxoethyl)amino]acetohydrazide;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 91402831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).