2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine

C80H105FN16O9 — CID 91809274

IUPAC2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NCCCCC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
InChIInChI=1S/C80H105FN16O9/c1-49(98)71-79(106)95-65(43-52-32-34-56(81)35-33-52)72(99)86-38-17-14-28-62(85-37-16-5-10-24-53-40-59-58-26-18-30-61-70(58)55(47-89-61)45-69(59)97(2)48-53)73(100)90-64(31-19-39-87-80(83)84)74(101)92-66(41-50-20-6-3-7-21-50)76(103)93-67(42-51-22-8-4-9-23-51)77(104)94-68(44-54-46-88-60-27-12-11-25-57(54)60)78(105)91-63(75(102)96-71)29-13-15-36-82/h3-4,6-9,11-12,18,20-23,25-27,30,32-35,46-47,49,53,59,62-69,71,85,88-89,98H,5,10,13-17,19,24,28-29,31,36-45,48,82H2,1-2H3,(H,86,99)(H,90,100)(H,91,105)(H,92,101)(H,93,103)(H,94,104)(H,95,106)(H,96,102)(H4,83,84,87)/t49-,53-,59-,62-,63+,64+,65+,66+,67+,68-,69-,71+/m1/s1
InChIKeyPRFMGTLPQCIDNC-YORJZILVSA-N
MW1453.82 g/mol
LogP4.49
Rot. Bonds24

About 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine

2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine (PubChem CID 91809274) has the molecular formula C80H105FN16O9 and a molecular weight of 1453.82 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine
PubChem CID91809274
Molecular FormulaC80H105FN16O9
Molecular Weight1453.82 g/mol
Exact Mass1452.82
IUPAC Name2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NCCCCC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O
InChIInChI=1S/C80H105FN16O9/c1-49(98)71-79(106)95-65(43-52-32-34-56(81)35-33-52)72(99)86-38-17-14-28-62(85-37-16-5-10-24-53-40-59-58-26-18-30-61-70(58)55(47-89-61)45-69(59)97(2)48-53)73(100)90-64(31-19-39-87-80(83)84)74(101)92-66(41-50-20-6-3-7-21-50)76(103)93-67(42-51-22-8-4-9-23-51)77(104)94-68(44-54-46-88-60-27-12-11-25-57(54)60)78(105)91-63(75(102)96-71)29-13-15-36-82/h3-4,6-9,11-12,18,20-23,25-27,30,32-35,46-47,49,53,59,62-69,71,85,88-89,98H,5,10,13-17,19,24,28-29,31,36-45,48,82H2,1-2H3,(H,86,99)(H,90,100)(H,91,105)(H,92,101)(H,93,103)(H,94,104)(H,95,106)(H,96,102)(H4,83,84,87)/t49-,53-,59-,62-,63+,64+,65+,66+,67+,68-,69-,71+/m1/s1
InChIKeyPRFMGTLPQCIDNC-YORJZILVSA-N
XLogP4.49
TPSA390.30 Ų
H-Bond Donors15
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.82
LogP ≤ 54.49
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine (CID 91809274) is 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NCCCCC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC1=O.
What is the InChIKey of 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine?
The InChIKey is PRFMGTLPQCIDNC-YORJZILVSA-N. The full InChI is InChI=1S/C80H105FN16O9/c1-49(98)71-79(106)95-65(43-52-32-34-56(81)35-33-52)72(99)86-38-17-14-28-62(85-37-16-5-10-24-53-40-59-58-26-18-30-61-70(58)55(47-89-61)45-69(59)97(2)48-53)73(100)90-64(31-19-39-87-80(83)84)74(101)92-66(41-50-20-6-3-7-21-50)76(103)93-67(42-51-22-8-4-9-23-51)77(104)94-68(44-54-46-88-60-27-12-11-25-57(54)60)78(105)91-63(75(102)96-71)29-13-15-36-82/h3-4,6-9,11-12,18,20-23,25-27,30,32-35,46-47,49,53,59,62-69,71,85,88-89,98H,5,10,13-17,19,24,28-29,31,36-45,48,82H2,1-2H3,(H,86,99)(H,90,100)(H,91,105)(H,92,101)(H,93,103)(H,94,104)(H,95,106)(H,96,102)(H4,83,84,87)/t49-,53-,59-,62-,63+,64+,65+,66+,67+,68-,69-,71+/m1/s1.
What are the key properties of 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine?
2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine has a molecular weight of 1453.82 g/mol, XLogP of 4.49, 24 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[5-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pentylamino]-14-(4-aminobutyl)-5,8-dibenzyl-20-[(4-fluorophenyl)methyl]-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine is sourced from PubChem (CID 91809274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).