2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid

C39H74N4O8 — CID 123348269

IUPAC2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid
SMILESCC1(C)CN(CC(=O)O)CCN(C(=O)OC(C)(C)C)CC(C)(C)CC(C)(C)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C39H74N4O8/c1-33(2,3)49-30(46)41-19-18-40(22-29(44)45)25-36(10,11)23-37(12,13)27-42(31(47)50-34(4,5)6)20-21-43(32(48)51-35(7,8)9)28-39(16,17)24-38(14,15)26-41/h18-28H2,1-17H3,(H,44,45)
InChIKeyNCCTUDJJBNDWJK-UHFFFAOYSA-N
MW727.04 g/mol
LogP7.98
Rot. Bonds2

About 2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid

2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid (PubChem CID 123348269) has the molecular formula C39H74N4O8 and a molecular weight of 727.04 g/mol. Its IUPAC name is 2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid
PubChem CID123348269
Molecular FormulaC39H74N4O8
Molecular Weight727.04 g/mol
Exact Mass726.55
IUPAC Name2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid
SMILESCC1(C)CN(CC(=O)O)CCN(C(=O)OC(C)(C)C)CC(C)(C)CC(C)(C)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC(C)(C)C1
InChIInChI=1S/C39H74N4O8/c1-33(2,3)49-30(46)41-19-18-40(22-29(44)45)25-36(10,11)23-37(12,13)27-42(31(47)50-34(4,5)6)20-21-43(32(48)51-35(7,8)9)28-39(16,17)24-38(14,15)26-41/h18-28H2,1-17H3,(H,44,45)
InChIKeyNCCTUDJJBNDWJK-UHFFFAOYSA-N
XLogP7.98
TPSA129.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.04
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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ditert-butyl 4,4,6,6-tetramethyldiazepane-1,2-dicarboxylate
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tert-butyl 4-ethylpiperazine-1-carboxylate
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CID 166607119
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
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tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
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tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
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3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454
tert-butyl 5-bromo-3,3-dimethylazepane-1-carboxylate
CID 131141075

Frequently Asked Questions

What is the IUPAC name of 2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid?
The IUPAC name of 2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid (CID 123348269) is 2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid.
What is the SMILES notation for 2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid?
The canonical SMILES for 2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid is CC1(C)CN(CC(=O)O)CCN(C(=O)OC(C)(C)C)CC(C)(C)CC(C)(C)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC(C)(C)C1.
What is the InChIKey of 2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid?
The InChIKey is NCCTUDJJBNDWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H74N4O8/c1-33(2,3)49-30(46)41-19-18-40(22-29(44)45)25-36(10,11)23-37(12,13)27-42(31(47)50-34(4,5)6)20-21-43(32(48)51-35(7,8)9)28-39(16,17)24-38(14,15)26-41/h18-28H2,1-17H3,(H,44,45).
What are the key properties of 2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid?
2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid has a molecular weight of 727.04 g/mol, XLogP of 7.98, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6,8,8,15,15,17,17-octamethyl-4,10,13-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,10,13-tetrazacyclooctadec-1-yl]acetic acid is sourced from PubChem (CID 123348269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).