2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid

C20H35N5O10 — CID 10918175

IUPAC2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H35N5O10/c26-16(27)11-21-1-2-22(12-17(28)29)5-6-24(14-19(32)33)9-10-25(15-20(34)35)8-7-23(4-3-21)13-18(30)31/h1-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyHKFKNKJQPIZCIO-UHFFFAOYSA-N
MW505.53 g/mol
LogP-3.07
Rot. Bonds10

About 2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid

2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid (PubChem CID 10918175) has the molecular formula C20H35N5O10 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid
PubChem CID10918175
Molecular FormulaC20H35N5O10
Molecular Weight505.53 g/mol
Exact Mass505.24
IUPAC Name2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H35N5O10/c26-16(27)11-21-1-2-22(12-17(28)29)5-6-24(14-19(32)33)9-10-25(15-20(34)35)8-7-23(4-3-21)13-18(30)31/h1-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyHKFKNKJQPIZCIO-UHFFFAOYSA-N
XLogP-3.07
TPSA202.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 5-3.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid?
The IUPAC name of 2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid (CID 10918175) is 2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid?
The InChIKey is HKFKNKJQPIZCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O10/c26-16(27)11-21-1-2-22(12-17(28)29)5-6-24(14-19(32)33)9-10-25(15-20(34)35)8-7-23(4-3-21)13-18(30)31/h1-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid?
2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid has a molecular weight of 505.53 g/mol, XLogP of -3.07, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10,13-tetrakis(carboxymethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid is sourced from PubChem (CID 10918175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).