2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate

C16H22N3O10-3 — CID 58455061

IUPAC2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CC(CCC(=O)O)(N(CC(=O)[O-])CC(=O)O)C1
InChIInChI=1S/C16H25N3O10/c20-11(21)1-2-16(19(7-14(26)27)8-15(28)29)9-17(5-12(22)23)3-4-18(10-16)6-13(24)25/h1-10H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-3
InChIKeyZOHSAKZOEOGJDE-UHFFFAOYSA-K
MW416.36 g/mol
LogP-6.16
Rot. Bonds12

About 2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate

2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate (PubChem CID 58455061) has the molecular formula C16H22N3O10-3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Name2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate
PubChem CID58455061
Molecular FormulaC16H22N3O10-3
Molecular Weight416.36 g/mol
Exact Mass416.13
IUPAC Name2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CC(CCC(=O)O)(N(CC(=O)[O-])CC(=O)O)C1
InChIInChI=1S/C16H25N3O10/c20-11(21)1-2-16(19(7-14(26)27)8-15(28)29)9-17(5-12(22)23)3-4-18(10-16)6-13(24)25/h1-10H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-3
InChIKeyZOHSAKZOEOGJDE-UHFFFAOYSA-K
XLogP-6.16
TPSA204.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 5-6.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate?
The IUPAC name of 2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate (CID 58455061) is 2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for 2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for 2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate is O=C([O-])CN1CCN(CC(=O)[O-])CC(CCC(=O)O)(N(CC(=O)[O-])CC(=O)O)C1.
What is the InChIKey of 2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate?
The InChIKey is ZOHSAKZOEOGJDE-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H25N3O10/c20-11(21)1-2-16(19(7-14(26)27)8-15(28)29)9-17(5-12(22)23)3-4-18(10-16)6-13(24)25/h1-10H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-3.
What are the key properties of 2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate?
2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate has a molecular weight of 416.36 g/mol, XLogP of -6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-carboxyethyl)-4-(carboxylatomethyl)-6-[carboxylatomethyl(carboxymethyl)amino]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 58455061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).