2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C28H48N8O4 — CID 158494578

IUPAC2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCC(C)(C)Cc1ccc(CC2CN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CCN2CC(N)=O)cc1
InChIInChI=1S/C28H48N8O4/c1-28(2,3)15-22-6-4-21(5-7-22)14-23-16-35(19-26(31)39)11-10-33(17-24(29)37)8-9-34(18-25(30)38)12-13-36(23)20-27(32)40/h4-7,23H,8-20H2,1-3H3,(H2,29,37)(H2,30,38)(H2,31,39)(H2,32,40)
InChIKeyYNBDYUXPXRZJMQ-UHFFFAOYSA-N
MW560.74 g/mol
LogP-1.65
Rot. Bonds11

About 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 158494578) has the molecular formula C28H48N8O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

Compound Name2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
PubChem CID158494578
Molecular FormulaC28H48N8O4
Molecular Weight560.74 g/mol
Exact Mass560.38
IUPAC Name2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCC(C)(C)Cc1ccc(CC2CN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CCN2CC(N)=O)cc1
InChIInChI=1S/C28H48N8O4/c1-28(2,3)15-22-6-4-21(5-7-22)14-23-16-35(19-26(31)39)11-10-33(17-24(29)37)8-9-34(18-25(30)38)12-13-36(23)20-27(32)40/h4-7,23H,8-20H2,1-3H3,(H2,29,37)(H2,30,38)(H2,31,39)(H2,32,40)
InChIKeyYNBDYUXPXRZJMQ-UHFFFAOYSA-N
XLogP-1.65
TPSA185.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride
CID 171364398
2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 167249273
2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 59079179
2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155220796
tert-butyl 2-[(6R)-6-[[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 171065523
2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]acetamide
CID 139542607
2-[2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide
CID 47280768
bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane
CID 160633198
tert-butyl 2-[(6S)-6-[[4-[3-[5-aminopentyl-[(2-methylpropan-2-yl)oxy]phosphoryl]propyl]phenyl]methyl]-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 170966208
2-[4-(2,2-dimethylpropyl)piperazin-1-yl]acetamide
CID 164740078
2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 177221369
tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 122382577

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The IUPAC name of 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 158494578) is 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide.
What is the SMILES notation for 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The canonical SMILES for 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide is CC(C)(C)Cc1ccc(CC2CN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CCN2CC(N)=O)cc1.
What is the InChIKey of 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The InChIKey is YNBDYUXPXRZJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N8O4/c1-28(2,3)15-22-6-4-21(5-7-22)14-23-16-35(19-26(31)39)11-10-33(17-24(29)37)8-9-34(18-25(30)38)12-13-36(23)20-27(32)40/h4-7,23H,8-20H2,1-3H3,(H2,29,37)(H2,30,38)(H2,31,39)(H2,32,40).
What are the key properties of 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 560.74 g/mol, XLogP of -1.65, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[[4-(2,2-dimethylpropyl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 158494578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).