2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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

C79H103FN16O9 — CID 91809273

IUPAC2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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](NCCCC[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/C79H103FN16O9/c1-48(97)70-78(105)94-64(42-51-31-33-55(80)34-32-51)71(98)85-37-16-13-27-61(84-36-15-12-23-52-39-58-57-25-17-29-60-69(57)54(46-88-60)44-68(58)96(2)47-52)72(99)89-63(30-18-38-86-79(82)83)73(100)91-65(40-49-19-5-3-6-20-49)75(102)92-66(41-50-21-7-4-8-22-50)76(103)93-67(43-53-45-87-59-26-10-9-24-56(53)59)77(104)90-62(74(101)95-70)28-11-14-35-81/h3-10,17,19-22,24-26,29,31-34,45-46,48,52,58,61-68,70,84,87-88,97H,11-16,18,23,27-28,30,35-44,47,81H2,1-2H3,(H,85,98)(H,89,99)(H,90,104)(H,91,100)(H,92,102)(H,93,103)(H,94,105)(H,95,101)(H4,82,83,86)/t48-,52-,58-,61-,62+,63+,64+,65+,66+,67-,68-,70+/m1/s1
InChIKeyPHYZGDXXTSQZSF-GUIFLLHJSA-N
MW1439.79 g/mol
LogP4.10
Rot. Bonds23

About 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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 91809273) has the molecular formula C79H103FN16O9 and a molecular weight of 1439.79 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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 CID91809273
Molecular FormulaC79H103FN16O9
Molecular Weight1439.79 g/mol
Exact Mass1438.81
IUPAC Name2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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](NCCCC[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/C79H103FN16O9/c1-48(97)70-78(105)94-64(42-51-31-33-55(80)34-32-51)71(98)85-37-16-13-27-61(84-36-15-12-23-52-39-58-57-25-17-29-60-69(57)54(46-88-60)44-68(58)96(2)47-52)72(99)89-63(30-18-38-86-79(82)83)73(100)91-65(40-49-19-5-3-6-20-49)75(102)92-66(41-50-21-7-4-8-22-50)76(103)93-67(43-53-45-87-59-26-10-9-24-56(53)59)77(104)90-62(74(101)95-70)28-11-14-35-81/h3-10,17,19-22,24-26,29,31-34,45-46,48,52,58,61-68,70,84,87-88,97H,11-16,18,23,27-28,30,35-44,47,81H2,1-2H3,(H,85,98)(H,89,99)(H,90,104)(H,91,100)(H,92,102)(H,93,103)(H,94,105)(H,95,101)(H4,82,83,86)/t48-,52-,58-,61-,62+,63+,64+,65+,66+,67-,68-,70+/m1/s1
InChIKeyPHYZGDXXTSQZSF-GUIFLLHJSA-N
XLogP4.10
TPSA390.30 Ų
H-Bond Donors15
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.79
LogP ≤ 54.10
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-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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 91809273) is 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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](NCCCC[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-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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 PHYZGDXXTSQZSF-GUIFLLHJSA-N. The full InChI is InChI=1S/C79H103FN16O9/c1-48(97)70-78(105)94-64(42-51-31-33-55(80)34-32-51)71(98)85-37-16-13-27-61(84-36-15-12-23-52-39-58-57-25-17-29-60-69(57)54(46-88-60)44-68(58)96(2)47-52)72(99)89-63(30-18-38-86-79(82)83)73(100)91-65(40-49-19-5-3-6-20-49)75(102)92-66(41-50-21-7-4-8-22-50)76(103)93-67(43-53-45-87-59-26-10-9-24-56(53)59)77(104)90-62(74(101)95-70)28-11-14-35-81/h3-10,17,19-22,24-26,29,31-34,45-46,48,52,58,61-68,70,84,87-88,97H,11-16,18,23,27-28,30,35-44,47,81H2,1-2H3,(H,85,98)(H,89,99)(H,90,104)(H,91,100)(H,92,102)(H,93,103)(H,94,105)(H,95,101)(H4,82,83,86)/t48-,52-,58-,61-,62+,63+,64+,65+,66+,67-,68-,70+/m1/s1.
What are the key properties of 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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 1439.79 g/mol, XLogP of 4.10, 23 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-[4-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]butylamino]-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 91809273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).