(4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid

C87H109N11O18 — CID 159195175

IUPAC(4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)C[C@H](C(=O)O)Cc1ccc(cc1)C(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)C(=O)N2)N(C(=O)[C@@H](NC(=O)[C@H](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/C87H109N11O18/c1-48(95(15)82(113)115-86(9,10)11)71(100)93-69(84(3,4)5)78(107)97-46-61-44-66(97)76(105)90-63(41-52-29-31-54-21-17-19-23-58(54)38-52)68(99)43-60(80(109)110)37-50-25-33-56(34-26-50)73(102)89-62-45-67(98(47-62)79(108)70(85(6,7)8)94-72(101)49(2)96(16)83(114)116-87(12,13)14)77(106)91-64(42-53-30-32-55-22-18-20-24-59(55)39-53)75(104)92-65(81(111)112)40-51-27-35-57(36-28-51)74(103)88-61/h17-36,38-39,48-49,60-67,69-70H,37,40-47H2,1-16H3,(H,88,103)(H,89,102)(H,90,105)(H,91,106)(H,92,104)(H,93,100)(H,94,101)(H,109,110)(H,111,112)/t48-,49-,60+,61-,62-,63-,64-,65-,66-,67-,69+,70+/m0/s1
InChIKeyKOOMTYWMIMPMSF-CMTIQHKISA-N
MW1596.89 g/mol
LogP7.45
Rot. Bonds14

About (4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid

(4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[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 159195175) has the molecular formula C87H109N11O18 and a molecular weight of 1596.89 g/mol. Its IUPAC name is (4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[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 Name(4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid
PubChem CID159195175
Molecular FormulaC87H109N11O18
Molecular Weight1596.89 g/mol
Exact Mass1595.80
IUPAC Name(4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)C[C@H](C(=O)O)Cc1ccc(cc1)C(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)C(=O)N2)N(C(=O)[C@@H](NC(=O)[C@H](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/C87H109N11O18/c1-48(95(15)82(113)115-86(9,10)11)71(100)93-69(84(3,4)5)78(107)97-46-61-44-66(97)76(105)90-63(41-52-29-31-54-21-17-19-23-58(54)38-52)68(99)43-60(80(109)110)37-50-25-33-56(34-26-50)73(102)89-62-45-67(98(47-62)79(108)70(85(6,7)8)94-72(101)49(2)96(16)83(114)116-87(12,13)14)77(106)91-64(42-53-30-32-55-22-18-20-24-59(55)39-53)75(104)92-65(81(111)112)40-51-27-35-57(36-28-51)74(103)88-61/h17-36,38-39,48-49,60-67,69-70H,37,40-47H2,1-16H3,(H,88,103)(H,89,102)(H,90,105)(H,91,106)(H,92,104)(H,93,100)(H,94,101)(H,109,110)(H,111,112)/t48-,49-,60+,61-,62-,63-,64-,65-,66-,67-,69+,70+/m0/s1
InChIKeyKOOMTYWMIMPMSF-CMTIQHKISA-N
XLogP7.45
TPSA395.07 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001596.89
LogP ≤ 57.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze (4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[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 (4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[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 (4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid (CID 159195175) is (4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[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 (4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[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 (4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid is C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)C[C@H](C(=O)O)Cc1ccc(cc1)C(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)C(=O)N2)N(C(=O)[C@@H](NC(=O)[C@H](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 (4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[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 KOOMTYWMIMPMSF-CMTIQHKISA-N. The full InChI is InChI=1S/C87H109N11O18/c1-48(95(15)82(113)115-86(9,10)11)71(100)93-69(84(3,4)5)78(107)97-46-61-44-66(97)76(105)90-63(41-52-29-31-54-21-17-19-23-58(54)38-52)68(99)43-60(80(109)110)37-50-25-33-56(34-26-50)73(102)89-62-45-67(98(47-62)79(108)70(85(6,7)8)94-72(101)49(2)96(16)83(114)116-87(12,13)14)77(106)91-64(42-53-30-32-55-22-18-20-24-59(55)39-53)75(104)92-65(81(111)112)40-51-27-35-57(36-28-51)74(103)88-61/h17-36,38-39,48-49,60-67,69-70H,37,40-47H2,1-16H3,(H,88,103)(H,89,102)(H,90,105)(H,91,106)(H,92,104)(H,93,100)(H,94,101)(H,109,110)(H,111,112)/t48-,49-,60+,61-,62-,63-,64-,65-,66-,67-,69+,70+/m0/s1.
What are the key properties of (4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[30.2.2.215,18.14,7.121,24]tetraconta-1(35),15,17,32(36),33,38-hexaene-13,30-dicarboxylic acid?
(4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[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 1596.89 g/mol, XLogP of 7.45, 14 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10S,13S,21S,24S,27S,30R)-6,23-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-10,27-bis(naphthalen-2-ylmethyl)-2,8,11,19,25,28-hexaoxo-3,6,9,12,20,23,26-heptazapentacyclo[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 159195175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).