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

C25H37N5O9 — CID 23371155

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C25H37N5O9/c1-19-2-4-20(5-3-19)30(18-25(38)39)21(31)14-26-6-8-27(15-22(32)33)10-12-29(17-24(36)37)13-11-28(9-7-26)16-23(34)35/h2-5H,6-18H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyVQBPVZRIVYBPJX-UHFFFAOYSA-N
MW551.60 g/mol
LogP-1.11
Rot. Bonds11

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

2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 23371155) has the molecular formula C25H37N5O9 and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID23371155
Molecular FormulaC25H37N5O9
Molecular Weight551.60 g/mol
Exact Mass551.26
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C25H37N5O9/c1-19-2-4-20(5-3-19)30(18-25(38)39)21(31)14-26-6-8-27(15-22(32)33)10-12-29(17-24(36)37)13-11-28(9-7-26)16-23(34)35/h2-5H,6-18H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyVQBPVZRIVYBPJX-UHFFFAOYSA-N
XLogP-1.11
TPSA182.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 23371155) is 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1ccc(N(CC(=O)O)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is VQBPVZRIVYBPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O9/c1-19-2-4-20(5-3-19)30(18-25(38)39)21(31)14-26-6-8-27(15-22(32)33)10-12-29(17-24(36)37)13-11-28(9-7-26)16-23(34)35/h2-5H,6-18H2,1H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 551.60 g/mol, XLogP of -1.11, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-methylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 23371155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).