6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid

C86H108N12O18 — CID 123228879

IUPAC6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid
SMILESCC(C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)O)Cc1ccc(cc1)C(=O)NC1CC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NC(C(=O)O)Cc3ccc(cc3)C(=O)N2)N(C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C86H108N12O18/c1-47(95(15)81(113)115-85(9,10)11)69(99)93-67(83(3,4)5)77(107)97-45-59-43-65(97)75(105)89-61(41-51-29-31-53-21-17-19-23-57(53)37-51)73(103)91-63(79(109)110)39-50-27-35-56(36-28-50)72(102)88-60-44-66(98(46-60)78(108)68(84(6,7)8)94-70(100)48(2)96(16)82(114)116-86(12,13)14)76(106)90-62(42-52-30-32-54-22-18-20-24-58(54)38-52)74(104)92-64(80(111)112)40-49-25-33-55(34-26-49)71(101)87-59/h17-38,47-48,59-68H,39-46H2,1-16H3,(H,87,101)(H,88,102)(H,89,105)(H,90,106)(H,91,103)(H,92,104)(H,93,99)(H,94,100)(H,109,110)(H,111,112)
InChIKeyILBPCPIRLXMRMT-UHFFFAOYSA-N
MW1597.88 g/mol
LogP6.36
Rot. Bonds14

About 6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid

6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid (PubChem CID 123228879) has the molecular formula C86H108N12O18 and a molecular weight of 1597.88 g/mol. Its IUPAC name is 6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid.

Molecular Properties

Compound Name6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid
PubChem CID123228879
Molecular FormulaC86H108N12O18
Molecular Weight1597.88 g/mol
Exact Mass1596.79
IUPAC Name6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid
SMILESCC(C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)O)Cc1ccc(cc1)C(=O)NC1CC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NC(C(=O)O)Cc3ccc(cc3)C(=O)N2)N(C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C86H108N12O18/c1-47(95(15)81(113)115-85(9,10)11)69(99)93-67(83(3,4)5)77(107)97-45-59-43-65(97)75(105)89-61(41-51-29-31-53-21-17-19-23-57(53)37-51)73(103)91-63(79(109)110)39-50-27-35-56(36-28-50)72(102)88-60-44-66(98(46-60)78(108)68(84(6,7)8)94-70(100)48(2)96(16)82(114)116-86(12,13)14)76(106)90-62(42-52-30-32-54-22-18-20-24-58(54)38-52)74(104)92-64(80(111)112)40-49-25-33-55(34-26-49)71(101)87-59/h17-38,47-48,59-68H,39-46H2,1-16H3,(H,87,101)(H,88,102)(H,89,105)(H,90,106)(H,91,103)(H,92,104)(H,93,99)(H,94,100)(H,109,110)(H,111,112)
InChIKeyILBPCPIRLXMRMT-UHFFFAOYSA-N
XLogP6.36
TPSA407.10 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001597.88
LogP ≤ 56.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid?
The IUPAC name of 6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid (CID 123228879) is 6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid.
What is the SMILES notation for 6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid?
The canonical SMILES for 6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid is CC(C(=O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)NC(C(=O)O)Cc1ccc(cc1)C(=O)NC1CC(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NC(C(=O)O)Cc3ccc(cc3)C(=O)N2)N(C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid?
The InChIKey is ILBPCPIRLXMRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H108N12O18/c1-47(95(15)81(113)115-85(9,10)11)69(99)93-67(83(3,4)5)77(107)97-45-59-43-65(97)75(105)89-61(41-51-29-31-53-21-17-19-23-57(53)37-51)73(103)91-63(79(109)110)39-50-27-35-56(36-28-50)72(102)88-60-44-66(98(46-60)78(108)68(84(6,7)8)94-70(100)48(2)96(16)82(114)116-86(12,13)14)76(106)90-62(42-52-30-32-54-22-18-20-24-58(54)38-52)74(104)92-64(80(111)112)40-49-25-33-55(34-26-49)71(101)87-59/h17-38,47-48,59-68H,39-46H2,1-16H3,(H,87,101)(H,88,102)(H,89,105)(H,90,106)(H,91,103)(H,92,104)(H,93,99)(H,94,100)(H,109,110)(H,111,112).
What are the key properties of 6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid?
6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid has a molecular weight of 1597.88 g/mol, XLogP of 6.36, 14 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6,23-bis[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26,29-octazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid is sourced from PubChem (CID 123228879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).