disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate

C20H26N4Na2O8 — CID 67252333

IUPACdisodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)NCCCCC1NC(=O)C(CCCCNC(=O)/C=C/C(=O)[O-])NC1=O.[Na+].[Na+]
InChIInChI=1S/C20H28N4O8.2Na/c25-15(7-9-17(27)28)21-11-3-1-5-13-19(31)24-14(20(32)23-13)6-2-4-12-22-16(26)8-10-18(29)30;;/h7-10,13-14H,1-6,11-12H2,(H,21,25)(H,22,26)(H,23,32)(H,24,31)(H,27,28)(H,29,30);;/q;2*+1/p-2/b9-7+,10-8?;;
InChIKeyQHOYIPBOOMNUAT-TZGKNUOGSA-L
MW496.43 g/mol
LogP-9.84
Rot. Bonds14

About disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate

disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate (PubChem CID 67252333) has the molecular formula C20H26N4Na2O8 and a molecular weight of 496.43 g/mol. Its IUPAC name is disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namedisodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate
PubChem CID67252333
Molecular FormulaC20H26N4Na2O8
Molecular Weight496.43 g/mol
Exact Mass496.15
IUPAC Namedisodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)NCCCCC1NC(=O)C(CCCCNC(=O)/C=C/C(=O)[O-])NC1=O.[Na+].[Na+]
InChIInChI=1S/C20H28N4O8.2Na/c25-15(7-9-17(27)28)21-11-3-1-5-13-19(31)24-14(20(32)23-13)6-2-4-12-22-16(26)8-10-18(29)30;;/h7-10,13-14H,1-6,11-12H2,(H,21,25)(H,22,26)(H,23,32)(H,24,31)(H,27,28)(H,29,30);;/q;2*+1/p-2/b9-7+,10-8?;;
InChIKeyQHOYIPBOOMNUAT-TZGKNUOGSA-L
XLogP-9.84
TPSA196.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 5-9.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate?
The IUPAC name of disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate (CID 67252333) is disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate.
What is the SMILES notation for disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate?
The canonical SMILES for disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate is O=C([O-])C=CC(=O)NCCCCC1NC(=O)C(CCCCNC(=O)/C=C/C(=O)[O-])NC1=O.[Na+].[Na+].
What is the InChIKey of disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate?
The InChIKey is QHOYIPBOOMNUAT-TZGKNUOGSA-L. The full InChI is InChI=1S/C20H28N4O8.2Na/c25-15(7-9-17(27)28)21-11-3-1-5-13-19(31)24-14(20(32)23-13)6-2-4-12-22-16(26)8-10-18(29)30;;/h7-10,13-14H,1-6,11-12H2,(H,21,25)(H,22,26)(H,23,32)(H,24,31)(H,27,28)(H,29,30);;/q;2*+1/p-2/b9-7+,10-8?;;.
What are the key properties of disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate?
disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate has a molecular weight of 496.43 g/mol, XLogP of -9.84, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 67252333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).