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

C25H40N6O8 — CID 126714170

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCNOCc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C25H40N6O8/c1-26-39-19-21-4-2-20(3-5-21)14-27-22(32)15-28-6-8-29(16-23(33)34)10-12-31(18-25(37)38)13-11-30(9-7-28)17-24(35)36/h2-5,26H,6-19H2,1H3,(H,27,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyBVOUOIXUJRKCER-UHFFFAOYSA-N
MW552.63 g/mol
LogP-1.57
Rot. Bonds13

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

2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 126714170) has the molecular formula C25H40N6O8 and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID126714170
Molecular FormulaC25H40N6O8
Molecular Weight552.63 g/mol
Exact Mass552.29
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCNOCc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C25H40N6O8/c1-26-39-19-21-4-2-20(3-5-21)14-27-22(32)15-28-6-8-29(16-23(33)34)10-12-31(18-25(37)38)13-11-30(9-7-28)17-24(35)36/h2-5,26H,6-19H2,1H3,(H,27,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyBVOUOIXUJRKCER-UHFFFAOYSA-N
XLogP-1.57
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 5-1.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[[4-[[[(2R)-2-amino-4-methylpentanoyl]amino]oxymethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 88984802
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
CID 78898036
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171640070
2-[4-(carboxymethyl)-7-iodo-10-[2-oxo-2-[[4-[[[(2R)-1-oxo-4-phenyl-1-(phenylmethoxyamino)butan-2-yl]amino]methyl]phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 148997027
2-[4-[2-[[4-[[(5R)-5-amino-6-(5-methylhexylamino)-6-oxohexyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171757894
N-benzyl-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 51329271
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372
N-benzyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 30636979
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
N-[(4-methylphenyl)methyl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34943408

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 126714170) is 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CNOCc1ccc(CNC(=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-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is BVOUOIXUJRKCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O8/c1-26-39-19-21-4-2-20(3-5-21)14-27-22(32)15-28-6-8-29(16-23(33)34)10-12-31(18-25(37)38)13-11-30(9-7-28)17-24(35)36/h2-5,26H,6-19H2,1H3,(H,27,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 552.63 g/mol, XLogP of -1.57, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 126714170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).