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

C17H31N5O6 — CID 71260856

IUPAC2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)CN1CCN(CC(N)=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H31N5O6/c1-14(23)10-19-2-4-20(11-15(18)24)5-7-22(13-17(27)28)9-8-21(6-3-19)12-16(25)26/h2-13H2,1H3,(H2,18,24)(H,25,26)(H,27,28)
InChIKeyOCGGZRSHFSHGFH-UHFFFAOYSA-N
MW401.46 g/mol
LogP-2.55
Rot. Bonds8

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

2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 71260856) has the molecular formula C17H31N5O6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID71260856
Molecular FormulaC17H31N5O6
Molecular Weight401.46 g/mol
Exact Mass401.23
IUPAC Name2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(=O)CN1CCN(CC(N)=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H31N5O6/c1-14(23)10-19-2-4-20(11-15(18)24)5-7-22(13-17(27)28)9-8-21(6-3-19)12-16(25)26/h2-13H2,1H3,(H2,18,24)(H,25,26)(H,27,28)
InChIKeyOCGGZRSHFSHGFH-UHFFFAOYSA-N
XLogP-2.55
TPSA147.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 5-2.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
CID 177180510
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255326
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 177035942
λ2-plumbane;2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 163474801
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium
CID 160654190
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 71260856) is 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(=O)CN1CCN(CC(N)=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is OCGGZRSHFSHGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O6/c1-14(23)10-19-2-4-20(11-15(18)24)5-7-22(13-17(27)28)9-8-21(6-3-19)12-16(25)26/h2-13H2,1H3,(H2,18,24)(H,25,26)(H,27,28).
What are the key properties of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 401.46 g/mol, XLogP of -2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 71260856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).