2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H33N5O8 — CID 19838410

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H33N5O8/c1-14(24)19-15(25)10-20-2-4-21(11-16(26)27)6-8-23(13-18(30)31)9-7-22(5-3-20)12-17(28)29/h14,24H,2-13H2,1H3,(H,19,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyZSUFXSCUYFXBNR-UHFFFAOYSA-N
MW447.49 g/mol
LogP-3.08
Rot. Bonds9

About 2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 19838410) has the molecular formula C18H33N5O8 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID19838410
Molecular FormulaC18H33N5O8
Molecular Weight447.49 g/mol
Exact Mass447.23
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C18H33N5O8/c1-14(24)19-15(25)10-20-2-4-21(11-16(26)27)6-8-23(13-18(30)31)9-7-22(5-3-20)12-17(28)29/h14,24H,2-13H2,1H3,(H,19,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyZSUFXSCUYFXBNR-UHFFFAOYSA-N
XLogP-3.08
TPSA174.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 5-3.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 19838410) is 2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ZSUFXSCUYFXBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O8/c1-14(24)19-15(25)10-20-2-4-21(11-16(26)27)6-8-23(13-18(30)31)9-7-22(5-3-20)12-17(28)29/h14,24H,2-13H2,1H3,(H,19,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 447.49 g/mol, XLogP of -3.08, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-(1-hydroxyethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 19838410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).