tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane

C38H74N4O10 — CID 156838383

IUPACtert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CN1CCOCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCOCCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H68N4O10.C2H6/c1-33(2,3)47-29(41)25-37-13-14-38(26-30(42)48-34(4,5)6)18-23-46-24-20-40(28-32(44)50-36(10,11)12)16-15-39(19-22-45-21-17-37)27-31(43)49-35(7,8)9;1-2/h13-28H2,1-12H3;1-2H3
InChIKeyKRBTYZCMZGZKLM-UHFFFAOYSA-N
MW747.03 g/mol
LogP3.63
Rot. Bonds8

About tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane

tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane (PubChem CID 156838383) has the molecular formula C38H74N4O10 and a molecular weight of 747.03 g/mol. Its IUPAC name is tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
PubChem CID156838383
Molecular FormulaC38H74N4O10
Molecular Weight747.03 g/mol
Exact Mass746.54
IUPAC Nametert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CN1CCOCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCOCCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H68N4O10.C2H6/c1-33(2,3)47-29(41)25-37-13-14-38(26-30(42)48-34(4,5)6)18-23-46-24-20-40(28-32(44)50-36(10,11)12)16-15-39(19-22-45-21-17-37)27-31(43)49-35(7,8)9;1-2/h13-28H2,1-12H3;1-2H3
InChIKeyKRBTYZCMZGZKLM-UHFFFAOYSA-N
XLogP3.63
TPSA136.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.03
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane with MolForge

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Related Compounds

tert-butyl 2-[4-(2-aminoethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 24944493
tert-butyl 2-(4-carbamoylpiperazin-1-yl)acetate
CID 11195897
tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
CID 113366617
methyl 2-morpholin-4-ylacetate
CID 1268178
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
2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90246965
tert-butyl 2-[4-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetate
CID 118026423
4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 69324402
3-[4,10-bis(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 123320682
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-[4-(aminomethyl)piperidin-1-yl]acetate;ethane
CID 142118025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane?
The IUPAC name of tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane (CID 156838383) is tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane.
What is the SMILES notation for tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane?
The canonical SMILES for tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane is CC.CC(C)(C)OC(=O)CN1CCOCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCOCCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane?
The InChIKey is KRBTYZCMZGZKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N4O10.C2H6/c1-33(2,3)47-29(41)25-37-13-14-38(26-30(42)48-34(4,5)6)18-23-46-24-20-40(28-32(44)50-36(10,11)12)16-15-39(19-22-45-21-17-37)27-31(43)49-35(7,8)9;1-2/h13-28H2,1-12H3;1-2H3.
What are the key properties of tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane?
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane has a molecular weight of 747.03 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane is sourced from PubChem (CID 156838383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).