tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate)

C44H68Ca3N10O20 — CID 10351327

IUPACtricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate)
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N1CCOCC1)CCN(CC(=O)[O-])CC(=O)N1CCOCC1.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N1CCOCC1)CCN(CC(=O)[O-])CC(=O)N1CCOCC1.[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C22H37N5O10.3Ca/c2*28-18(26-5-9-36-10-6-26)13-24(16-21(32)33)3-1-23(15-20(30)31)2-4-25(17-22(34)35)14-19(29)27-7-11-37-12-8-27;;;/h2*1-17H2,(H,30,31)(H,32,33)(H,34,35);;;/q;;3*+2/p-6
InChIKeyCBFFOVVFTNDYMS-UHFFFAOYSA-H
MW1177.31 g/mol
LogP-15.42
Rot. Bonds32

About tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate)

tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate) (PubChem CID 10351327) has the molecular formula C44H68Ca3N10O20 and a molecular weight of 1177.31 g/mol. Its IUPAC name is tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate).

Molecular Properties

Compound Nametricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate)
PubChem CID10351327
Molecular FormulaC44H68Ca3N10O20
Molecular Weight1177.31 g/mol
Exact Mass1176.35
IUPAC Nametricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate)
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N1CCOCC1)CCN(CC(=O)[O-])CC(=O)N1CCOCC1.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N1CCOCC1)CCN(CC(=O)[O-])CC(=O)N1CCOCC1.[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C22H37N5O10.3Ca/c2*28-18(26-5-9-36-10-6-26)13-24(16-21(32)33)3-1-23(15-20(30)31)2-4-25(17-22(34)35)14-19(29)27-7-11-37-12-8-27;;;/h2*1-17H2,(H,30,31)(H,32,33)(H,34,35);;;/q;;3*+2/p-6
InChIKeyCBFFOVVFTNDYMS-UHFFFAOYSA-H
XLogP-15.42
TPSA378.38 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.31
LogP ≤ 5-15.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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Related Compounds

N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 12997587
[3-[2-(3,3,4,5,5-Pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxy-2,2-bis[[2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetyl]oxymethyl]propyl] 2-(3,3,4,5,5-pentamethyl-2,6-dioxopiperazin-1-yl)acetate
CID 20741648
2-[2-[2-[bis[2-[4-(2-aminooxyacetyl)piperazin-1-yl]-2-oxoethyl]carbamoyloxy]ethoxy]ethoxy]ethyl N,N-bis[2-[4-(2-aminooxyacetyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 9963279

Frequently Asked Questions

What is the IUPAC name of tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate)?
The IUPAC name of tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate) (CID 10351327) is tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate).
What is the SMILES notation for tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate)?
The canonical SMILES for tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate) is O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N1CCOCC1)CCN(CC(=O)[O-])CC(=O)N1CCOCC1.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N1CCOCC1)CCN(CC(=O)[O-])CC(=O)N1CCOCC1.[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate)?
The InChIKey is CBFFOVVFTNDYMS-UHFFFAOYSA-H. The full InChI is InChI=1S/2C22H37N5O10.3Ca/c2*28-18(26-5-9-36-10-6-26)13-24(16-21(32)33)3-1-23(15-20(30)31)2-4-25(17-22(34)35)14-19(29)27-7-11-37-12-8-27;;;/h2*1-17H2,(H,30,31)(H,32,33)(H,34,35);;;/q;;3*+2/p-6.
What are the key properties of tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate)?
tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate) has a molecular weight of 1177.31 g/mol, XLogP of -15.42, 32 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate) is sourced from PubChem (CID 10351327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).