2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C20H36N4O7 — CID 170690390

IUPAC2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)C(=O)CN1CCN(CC(=O)O)CCN(COC=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H36N4O7/c1-20(2,3)17(26)12-21-4-6-22(13-18(27)28)8-10-24(15-31-16-25)11-9-23(7-5-21)14-19(29)30/h16H,4-15H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyUDPDFJWXNGPPFY-UHFFFAOYSA-N
MW444.53 g/mol
LogP-0.88
Rot. Bonds9

About 2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170690390) has the molecular formula C20H36N4O7 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170690390
Molecular FormulaC20H36N4O7
Molecular Weight444.53 g/mol
Exact Mass444.26
IUPAC Name2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)C(=O)CN1CCN(CC(=O)O)CCN(COC=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H36N4O7/c1-20(2,3)17(26)12-21-4-6-22(13-18(27)28)8-10-24(15-31-16-25)11-9-23(7-5-21)14-19(29)30/h16H,4-15H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyUDPDFJWXNGPPFY-UHFFFAOYSA-N
XLogP-0.88
TPSA130.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 164739015
2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 162694230
2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869658
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine
CID 159172454
2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
CID 162501106
2-[4-[[formyl(2-methylpropyl)amino]methyl]-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 58076527
2-[4-(carboxymethyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]-6-methyl-5-oxoheptanoic acid
CID 172528167
2-[4,10-bis(carboxymethyl)-7-(methoxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90886776
5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
CID 170193516
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869655

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170690390) is 2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)C(=O)CN1CCN(CC(=O)O)CCN(COC=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is UDPDFJWXNGPPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O7/c1-20(2,3)17(26)12-21-4-6-22(13-18(27)28)8-10-24(15-31-16-25)11-9-23(7-5-21)14-19(29)30/h16H,4-15H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 444.53 g/mol, XLogP of -0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170690390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).