(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C35H64N4O10 — CID 11320012

IUPAC(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)O)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H64N4O10/c1-32(2,3)46-28(42)23-36-15-17-37(24-29(43)47-33(4,5)6)19-21-39(26(13-14-27(40)41)31(45)49-35(10,11)12)22-20-38(18-16-36)25-30(44)48-34(7,8)9/h26H,13-25H2,1-12H3,(H,40,41)/t26-/m1/s1
InChIKeySUAUFMLRKFUOID-AREMUKBSSA-N
MW700.92 g/mol
LogP2.81
Rot. Bonds11

About (4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 11320012) has the molecular formula C35H64N4O10 and a molecular weight of 700.92 g/mol. Its IUPAC name is (4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
PubChem CID11320012
Molecular FormulaC35H64N4O10
Molecular Weight700.92 g/mol
Exact Mass700.46
IUPAC Name(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)O)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H64N4O10/c1-32(2,3)46-28(42)23-36-15-17-37(24-29(43)47-33(4,5)6)19-21-39(26(13-14-27(40)41)31(45)49-35(10,11)12)22-20-38(18-16-36)25-30(44)48-34(7,8)9/h26H,13-25H2,1-12H3,(H,40,41)/t26-/m1/s1
InChIKeySUAUFMLRKFUOID-AREMUKBSSA-N
XLogP2.81
TPSA155.46 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.92
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 (4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The IUPAC name of (4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 11320012) is (4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.
What is the SMILES notation for (4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The canonical SMILES for (4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)O)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of (4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
The InChIKey is SUAUFMLRKFUOID-AREMUKBSSA-N. The full InChI is InChI=1S/C35H64N4O10/c1-32(2,3)46-28(42)23-36-15-17-37(24-29(43)47-33(4,5)6)19-21-39(26(13-14-27(40)41)31(45)49-35(10,11)12)22-20-38(18-16-36)25-30(44)48-34(7,8)9/h26H,13-25H2,1-12H3,(H,40,41)/t26-/m1/s1.
What are the key properties of (4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?
(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 700.92 g/mol, XLogP of 2.81, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 11320012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).