calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron

C16H27CaN5O8 — CID 76958486

IUPACcalcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron
SMILESCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Ca+2].[H+]
InChIInChI=1S/C16H29N5O8.Ca/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+2/p-2
InChIKeyODEBPUSCODVDNF-UHFFFAOYSA-L
MW457.50 g/mol
LogP-7.63
Rot. Bonds16

About calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron

calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron (PubChem CID 76958486) has the molecular formula C16H27CaN5O8 and a molecular weight of 457.50 g/mol. Its IUPAC name is calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron.

Molecular Properties

Compound Namecalcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron
PubChem CID76958486
Molecular FormulaC16H27CaN5O8
Molecular Weight457.50 g/mol
Exact Mass457.15
IUPAC Namecalcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron
SMILESCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Ca+2].[H+]
InChIInChI=1S/C16H29N5O8.Ca/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+2/p-2
InChIKeyODEBPUSCODVDNF-UHFFFAOYSA-L
XLogP-7.63
TPSA188.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 5-7.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron?
The IUPAC name of calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron (CID 76958486) is calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron.
What is the SMILES notation for calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron?
The canonical SMILES for calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron is CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Ca+2].[H+].
What is the InChIKey of calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron?
The InChIKey is ODEBPUSCODVDNF-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H29N5O8.Ca/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+2/p-2.
What are the key properties of calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron?
calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron has a molecular weight of 457.50 g/mol, XLogP of -7.63, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;hydron is sourced from PubChem (CID 76958486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).