2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid

C24H34N4O9 — CID 143071995

IUPAC2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=CN1CCN(CC(=O)O)CCN(C(CC(=O)OCc2ccccc2)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H34N4O9/c29-18-27-8-6-25(15-21(30)31)10-12-28(13-11-26(7-9-27)16-22(32)33)20(24(35)36)14-23(34)37-17-19-4-2-1-3-5-19/h1-5,18,20H,6-17H2,(H,30,31)(H,32,33)(H,35,36)
InChIKeyJYJBVVOUOIRDLQ-UHFFFAOYSA-N
MW522.56 g/mol
LogP-0.88
Rot. Bonds11

About 2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid

2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 143071995) has the molecular formula C24H34N4O9 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID143071995
Molecular FormulaC24H34N4O9
Molecular Weight522.56 g/mol
Exact Mass522.23
IUPAC Name2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid
SMILESO=CN1CCN(CC(=O)O)CCN(C(CC(=O)OCc2ccccc2)C(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H34N4O9/c29-18-27-8-6-25(15-21(30)31)10-12-28(13-11-26(7-9-27)16-22(32)33)20(24(35)36)14-23(34)37-17-19-4-2-1-3-5-19/h1-5,18,20H,6-17H2,(H,30,31)(H,32,33)(H,35,36)
InChIKeyJYJBVVOUOIRDLQ-UHFFFAOYSA-N
XLogP-0.88
TPSA168.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
2-[4,10-bis(carboxymethyl)-7-[1-(2-hydroxyethylamino)-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54046893
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
sodium;2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;hydride
CID 173163697
2-[6-tert-butyl-4,7-bis(carboxymethyl)-10-(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91369234
dibenzyl 3-hydroxypentanedioate
CID 23067924
2-[4,10-bis(carboxymethyl)-7-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19710509
benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate
CID 167020418
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126600141

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid (CID 143071995) is 2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid is O=CN1CCN(CC(=O)O)CCN(C(CC(=O)OCc2ccccc2)C(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is JYJBVVOUOIRDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O9/c29-18-27-8-6-25(15-21(30)31)10-12-28(13-11-26(7-9-27)16-22(32)33)20(24(35)36)14-23(34)37-17-19-4-2-1-3-5-19/h1-5,18,20H,6-17H2,(H,30,31)(H,32,33)(H,35,36).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid?
2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 522.56 g/mol, XLogP of -0.88, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-formyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 143071995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).