5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid

C44H78N8O14 — CID 167159507

IUPAC5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC2(NC(=O)CCCC(=O)O)CNCCNCC(NC(=O)CCCC(=O)O)(C1)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C44H78N8O14/c1-39(2,3)63-35(59)49-21-22-50(36(60)64-40(4,5)6)29-44(48-32(54)16-14-18-34(57)58)26-46-20-19-45-25-43(27-49,47-31(53)15-13-17-33(55)56)28-51(37(61)65-41(7,8)9)23-24-52(30-44)38(62)66-42(10,11)12/h45-46H,13-30H2,1-12H3,(H,47,53)(H,48,54)(H,55,56)(H,57,58)
InChIKeyMJAKMUJWZZFNCL-UHFFFAOYSA-N
MW943.15 g/mol
LogP3.36
Rot. Bonds10

About 5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid

5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid (PubChem CID 167159507) has the molecular formula C44H78N8O14 and a molecular weight of 943.15 g/mol. Its IUPAC name is 5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid
PubChem CID167159507
Molecular FormulaC44H78N8O14
Molecular Weight943.15 g/mol
Exact Mass942.56
IUPAC Name5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC2(NC(=O)CCCC(=O)O)CNCCNCC(NC(=O)CCCC(=O)O)(C1)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C44H78N8O14/c1-39(2,3)63-35(59)49-21-22-50(36(60)64-40(4,5)6)29-44(48-32(54)16-14-18-34(57)58)26-46-20-19-45-25-43(27-49,47-31(53)15-13-17-33(55)56)28-51(37(61)65-41(7,8)9)23-24-52(30-44)38(62)66-42(10,11)12/h45-46H,13-30H2,1-12H3,(H,47,53)(H,48,54)(H,55,56)(H,57,58)
InChIKeyMJAKMUJWZZFNCL-UHFFFAOYSA-N
XLogP3.36
TPSA275.02 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.15
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

tert-butyl hydrogen carbonate;5-[[8-methyl-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid
CID 135394621
tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate
CID 138987888
tetratert-butyl 1-[[5-[[(2R)-1-[[(2R)-1-[[8-[[(5S)-5-[[(2S)-1,5-bis(2-methylpropoxy)-1,5-dioxopentan-2-yl]carbamoylamino]-6-cyclononyloxy-6-oxohexyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoyl]amino]-8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane-3,6,10,13-tetracarboxylate
CID 167159512
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid
CID 82667418
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate
CID 118798712
tert-butyl 5-hydroxy-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 82386806
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
tert-butyl 6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 82386799
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
bis(tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 50902214

Frequently Asked Questions

What is the IUPAC name of 5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid (CID 167159507) is 5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC2(NC(=O)CCCC(=O)O)CNCCNCC(NC(=O)CCCC(=O)O)(C1)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid?
The InChIKey is MJAKMUJWZZFNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H78N8O14/c1-39(2,3)63-35(59)49-21-22-50(36(60)64-40(4,5)6)29-44(48-32(54)16-14-18-34(57)58)26-46-20-19-45-25-43(27-49,47-31(53)15-13-17-33(55)56)28-51(37(61)65-41(7,8)9)23-24-52(30-44)38(62)66-42(10,11)12/h45-46H,13-30H2,1-12H3,(H,47,53)(H,48,54)(H,55,56)(H,57,58).
What are the key properties of 5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid?
5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid has a molecular weight of 943.15 g/mol, XLogP of 3.36, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[8-(4-carboxybutanoylamino)-3,6,10,13-tetrakis[(2-methylpropan-2-yl)oxycarbonyl]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 167159507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).