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

C45H83N7O14 — CID 135394621

IUPACtert-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
SMILESCC(C)(C)OC(=O)O.CC12CNCCNCC(NC(=O)CCCC(=O)O)(CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C40H73N7O11.C5H10O3/c1-35(2,3)55-31(51)44-19-21-46(33(53)57-37(7,8)9)27-40(43-29(48)15-14-16-30(49)50)24-42-18-17-41-23-39(13,25-44)26-45(32(52)56-36(4,5)6)20-22-47(28-40)34(54)58-38(10,11)12;1-5(2,3)8-4(6)7/h41-42H,14-28H2,1-13H3,(H,43,48)(H,49,50);1-3H3,(H,6,7)
InChIKeyMLQOATOYGOJQSA-UHFFFAOYSA-N
MW946.19 g/mol
LogP5.74
Rot. Bonds5

About 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

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 (PubChem CID 135394621) has the molecular formula C45H83N7O14 and a molecular weight of 946.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135394621
Molecular FormulaC45H83N7O14
Molecular Weight946.19 g/mol
Exact Mass945.60
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)O.CC12CNCCNCC(NC(=O)CCCC(=O)O)(CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C40H73N7O11.C5H10O3/c1-35(2,3)55-31(51)44-19-21-46(33(53)57-37(7,8)9)27-40(43-29(48)15-14-16-30(49)50)24-42-18-17-41-23-39(13,25-44)26-45(32(52)56-36(4,5)6)20-22-47(28-40)34(54)58-38(10,11)12;1-5(2,3)8-4(6)7/h41-42H,14-28H2,1-13H3,(H,43,48)(H,49,50);1-3H3,(H,6,7)
InChIKeyMLQOATOYGOJQSA-UHFFFAOYSA-N
XLogP5.74
TPSA255.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.19
LogP ≤ 55.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-[[13-(4-carboxybutanoylamino)-6,13-dimethyl-1,4,8,11-tetrazacyclotetradec-6-yl]amino]-5-oxopentanoic acid
CID 46219136
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
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate
CID 138987888
tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate
CID 118798712
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
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)O.CC12CNCCNCC(NC(=O)CCCC(=O)O)(CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1)CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 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?
The InChIKey is MLQOATOYGOJQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H73N7O11.C5H10O3/c1-35(2,3)55-31(51)44-19-21-46(33(53)57-37(7,8)9)27-40(43-29(48)15-14-16-30(49)50)24-42-18-17-41-23-39(13,25-44)26-45(32(52)56-36(4,5)6)20-22-47(28-40)34(54)58-38(10,11)12;1-5(2,3)8-4(6)7/h41-42H,14-28H2,1-13H3,(H,43,48)(H,49,50);1-3H3,(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 946.19 g/mol, XLogP of 5.74, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135394621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).