4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid

C30H56N4O8 — CID 69324402

IUPAC4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CCCC(=O)O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H56N4O8/c1-28(2,3)40-25(37)21-32-15-13-31(12-10-11-24(35)36)14-16-33(22-26(38)41-29(4,5)6)18-20-34(19-17-32)23-27(39)42-30(7,8)9/h10-23H2,1-9H3,(H,35,36)
InChIKeyCZZXZAHFJGWDCD-UHFFFAOYSA-N
MW600.80 g/mol
LogP2.10
Rot. Bonds10

About 4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid

4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid (PubChem CID 69324402) has the molecular formula C30H56N4O8 and a molecular weight of 600.80 g/mol. Its IUPAC name is 4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
PubChem CID69324402
Molecular FormulaC30H56N4O8
Molecular Weight600.80 g/mol
Exact Mass600.41
IUPAC Name4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CCCC(=O)O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H56N4O8/c1-28(2,3)40-25(37)21-32-15-13-31(12-10-11-24(35)36)14-16-33(22-26(38)41-29(4,5)6)18-20-34(19-17-32)23-27(39)42-30(7,8)9/h10-23H2,1-9H3,(H,35,36)
InChIKeyCZZXZAHFJGWDCD-UHFFFAOYSA-N
XLogP2.10
TPSA129.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The IUPAC name of 4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid (CID 69324402) is 4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid.
What is the SMILES notation for 4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The canonical SMILES for 4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid is CC(C)(C)OC(=O)CN1CCN(CCCC(=O)O)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
The InChIKey is CZZXZAHFJGWDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N4O8/c1-28(2,3)40-25(37)21-32-15-13-31(12-10-11-24(35)36)14-16-33(22-26(38)41-29(4,5)6)18-20-34(19-17-32)23-27(39)42-30(7,8)9/h10-23H2,1-9H3,(H,35,36).
What are the key properties of 4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid?
4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid has a molecular weight of 600.80 g/mol, XLogP of 2.10, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid is sourced from PubChem (CID 69324402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).