2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid

C21H40N6O5 — CID 178094362

IUPAC2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid
SMILESCCC(=O)CCC(C(=O)O)N1CCN(CC)CCN(CC(N)=O)CCN(CC(N)=O)CC1
InChIInChI=1S/C21H40N6O5/c1-3-17(28)5-6-18(21(31)32)27-13-11-24(4-2)7-8-25(15-19(22)29)9-10-26(12-14-27)16-20(23)30/h18H,3-16H2,1-2H3,(H2,22,29)(H2,23,30)(H,31,32)
InChIKeyLDGHITFQPAIKKX-UHFFFAOYSA-N
MW456.59 g/mol
LogP-1.59
Rot. Bonds11

About 2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid

2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid (PubChem CID 178094362) has the molecular formula C21H40N6O5 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid.

Molecular Properties

Compound Name2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid
PubChem CID178094362
Molecular FormulaC21H40N6O5
Molecular Weight456.59 g/mol
Exact Mass456.31
IUPAC Name2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid
SMILESCCC(=O)CCC(C(=O)O)N1CCN(CC)CCN(CC(N)=O)CCN(CC(N)=O)CC1
InChIInChI=1S/C21H40N6O5/c1-3-17(28)5-6-18(21(31)32)27-13-11-24(4-2)7-8-25(15-19(22)29)9-10-26(12-14-27)16-20(23)30/h18H,3-16H2,1-2H3,(H2,22,29)(H2,23,30)(H,31,32)
InChIKeyLDGHITFQPAIKKX-UHFFFAOYSA-N
XLogP-1.59
TPSA153.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 177035742
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
6-(2,5-dioxopyrrolidin-1-yl)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 171725878
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
2-[4-(1-carboxyethyl)-7-(2-oxobutyl)-1,4,7-triazonan-1-yl]propanoic acid
CID 156732078
5-(tert-butylamino)-2-[7-(carboxymethyl)-4-ethyl-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxopentanoic acid
CID 170193516

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid?
The IUPAC name of 2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid (CID 178094362) is 2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid.
What is the SMILES notation for 2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid?
The canonical SMILES for 2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid is CCC(=O)CCC(C(=O)O)N1CCN(CC)CCN(CC(N)=O)CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid?
The InChIKey is LDGHITFQPAIKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O5/c1-3-17(28)5-6-18(21(31)32)27-13-11-24(4-2)7-8-25(15-19(22)29)9-10-26(12-14-27)16-20(23)30/h18H,3-16H2,1-2H3,(H2,22,29)(H2,23,30)(H,31,32).
What are the key properties of 2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid?
2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid has a molecular weight of 456.59 g/mol, XLogP of -1.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(2-amino-2-oxoethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxoheptanoic acid is sourced from PubChem (CID 178094362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).