2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C18H37N7O6 — CID 147202874

IUPAC2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESNC(=O)CN1CCN(CC(N)=O)CCN(C(CO)C(O)CO)CCN(CC(N)=O)CC1
InChIInChI=1S/C18H37N7O6/c19-16(29)9-22-1-3-23(10-17(20)30)5-7-25(14(12-26)15(28)13-27)8-6-24(4-2-22)11-18(21)31/h14-15,26-28H,1-13H2,(H2,19,29)(H2,20,30)(H2,21,31)
InChIKeyCDRDWQOZPCIHSV-UHFFFAOYSA-N
MW447.54 g/mol
LogP-5.62
Rot. Bonds10

About 2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 147202874) has the molecular formula C18H37N7O6 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

Compound Name2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
PubChem CID147202874
Molecular FormulaC18H37N7O6
Molecular Weight447.54 g/mol
Exact Mass447.28
IUPAC Name2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESNC(=O)CN1CCN(CC(N)=O)CCN(C(CO)C(O)CO)CCN(CC(N)=O)CC1
InChIInChI=1S/C18H37N7O6/c19-16(29)9-22-1-3-23(10-17(20)30)5-7-25(14(12-26)15(28)13-27)8-6-24(4-2-22)11-18(21)31/h14-15,26-28H,1-13H2,(H2,19,29)(H2,20,30)(H2,21,31)
InChIKeyCDRDWQOZPCIHSV-UHFFFAOYSA-N
XLogP-5.62
TPSA202.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 5-5.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4,10-bis(carboxymethyl)-7-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 73416192
CID 172786607
CID 172786607
2-[4,10-bis(carboxylatomethyl)-7-[(2R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 155802509
2-[4,10-bis(carboxylatomethyl)-7-[(3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 162181882
tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 167713259
bis(carbon dioxide);2-[4,7-dimethyl-10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157203451
10-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 125116952
10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 125116953
λ2-plumbane;2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 163474801
gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118989388
calcium;carbon dioxide;2-[7-ethyl-4-methyl-10-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 157187834
2-[7-(2-amino-2-oxoethyl)-4,10-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101001022

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The IUPAC name of 2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 147202874) is 2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.
What is the SMILES notation for 2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The canonical SMILES for 2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is NC(=O)CN1CCN(CC(N)=O)CCN(C(CO)C(O)CO)CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The InChIKey is CDRDWQOZPCIHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N7O6/c19-16(29)9-22-1-3-23(10-17(20)30)5-7-25(14(12-26)15(28)13-27)8-6-24(4-2-22)11-18(21)31/h14-15,26-28H,1-13H2,(H2,19,29)(H2,20,30)(H2,21,31).
What are the key properties of 2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 447.54 g/mol, XLogP of -5.62, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(2-amino-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 147202874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).