methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate

C29H54N4O8 — CID 154447183

IUPACmethyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
SMILESCOC(=O)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(C)N(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H54N4O8/c1-22-18-31(20-24(35)40-28(5,6)7)13-12-30(19-23(34)39-27(2,3)4)14-15-32(26(37)38-11)16-17-33(22)21-25(36)41-29(8,9)10/h22H,12-21H2,1-11H3
InChIKeyYBCBRPSSAXYRAF-UHFFFAOYSA-N
MW586.77 g/mol
LogP2.39
Rot. Bonds6

About methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate

methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate (PubChem CID 154447183) has the molecular formula C29H54N4O8 and a molecular weight of 586.77 g/mol. Its IUPAC name is methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
PubChem CID154447183
Molecular FormulaC29H54N4O8
Molecular Weight586.77 g/mol
Exact Mass586.39
IUPAC Namemethyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
SMILESCOC(=O)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(C)N(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H54N4O8/c1-22-18-31(20-24(35)40-28(5,6)7)13-12-30(19-23(34)39-27(2,3)4)14-15-32(26(37)38-11)16-17-33(22)21-25(36)41-29(8,9)10/h22H,12-21H2,1-11H3
InChIKeyYBCBRPSSAXYRAF-UHFFFAOYSA-N
XLogP2.39
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate
CID 59865579
tert-butyl 2-(4-carbamoylpiperazin-1-yl)acetate
CID 11195897
tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-1-en-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59865517
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
methyl 3-[4-(2-methoxy-2-oxoethyl)-3-methylpiperazin-1-yl]propanoate
CID 75443753
tert-butyl 2-[4-[(3-aminophenyl)methyl]-3-methylpiperazin-1-yl]acetate
CID 118429370
tert-butyl 2-[(3S)-3-methylpiperazin-1-yl]acetate
CID 104976913
potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate
CID 102233269
tert-butyl 2-[3-(methylamino)pyrrolidin-1-yl]acetate
CID 115300552
tert-butyl 2-[3-(methylamino)piperidin-1-yl]acetate
CID 55138302
tert-butyl 3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxylate
CID 58735548
tert-butyl (3S)-3-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 177302136

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
The IUPAC name of methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate (CID 154447183) is methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate.
What is the SMILES notation for methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
The canonical SMILES for methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate is COC(=O)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(C)N(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
The InChIKey is YBCBRPSSAXYRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N4O8/c1-22-18-31(20-24(35)40-28(5,6)7)13-12-30(19-23(34)39-27(2,3)4)14-15-32(26(37)38-11)16-17-33(22)21-25(36)41-29(8,9)10/h22H,12-21H2,1-11H3.
What are the key properties of methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate?
methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate has a molecular weight of 586.77 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate is sourced from PubChem (CID 154447183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).