N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide

C81H106FN17O10 — CID 91809298

IUPACN-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide
SMILESCC(=O)N(CCCNC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)[C@@H]1CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=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)NC1=O
InChIInChI=1S/C81H106FN17O10/c1-49(100)72-80(109)96-65(42-53-30-32-57(82)33-31-53)73(102)87-36-15-13-29-69(99(50(2)101)38-18-35-86-45-54-39-60-59-24-16-27-62-71(59)56(47-90-62)44-70(60)98(3)48-54)79(108)92-64(28-17-37-88-81(84)85)74(103)93-66(40-51-19-6-4-7-20-51)76(105)94-67(41-52-21-8-5-9-22-52)77(106)95-68(43-55-46-89-61-25-11-10-23-58(55)61)78(107)91-63(75(104)97-72)26-12-14-34-83/h4-11,16,19-25,27,30-33,46-47,49,54,60,63-70,72,86,89-90,100H,12-15,17-18,26,28-29,34-45,48,83H2,1-3H3,(H,87,102)(H,91,107)(H,92,108)(H,93,103)(H,94,105)(H,95,106)(H,96,109)(H,97,104)(H4,84,85,88)/t49-,54+,60-,63+,64+,65+,66+,67+,68-,69-,70-,72+/m1/s1
InChIKeyRRYFYYTWSZBODV-UWPXIXLNSA-N
MW1496.85 g/mol
LogP3.17
Rot. Bonds24

About N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide

N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide (PubChem CID 91809298) has the molecular formula C81H106FN17O10 and a molecular weight of 1496.85 g/mol. Its IUPAC name is N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide.

Molecular Properties

Compound NameN-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide
PubChem CID91809298
Molecular FormulaC81H106FN17O10
Molecular Weight1496.85 g/mol
Exact Mass1495.83
IUPAC NameN-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide
SMILESCC(=O)N(CCCNC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)[C@@H]1CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=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)NC1=O
InChIInChI=1S/C81H106FN17O10/c1-49(100)72-80(109)96-65(42-53-30-32-57(82)33-31-53)73(102)87-36-15-13-29-69(99(50(2)101)38-18-35-86-45-54-39-60-59-24-16-27-62-71(59)56(47-90-62)44-70(60)98(3)48-54)79(108)92-64(28-17-37-88-81(84)85)74(103)93-66(40-51-19-6-4-7-20-51)76(105)94-67(41-52-21-8-5-9-22-52)77(106)95-68(43-55-46-89-61-25-11-10-23-58(55)61)78(107)91-63(75(104)97-72)26-12-14-34-83/h4-11,16,19-25,27,30-33,46-47,49,54,60,63-70,72,86,89-90,100H,12-15,17-18,26,28-29,34-45,48,83H2,1-3H3,(H,87,102)(H,91,107)(H,92,108)(H,93,103)(H,94,105)(H,95,106)(H,96,109)(H,97,104)(H4,84,85,88)/t49-,54+,60-,63+,64+,65+,66+,67+,68-,69-,70-,72+/m1/s1
InChIKeyRRYFYYTWSZBODV-UWPXIXLNSA-N
XLogP3.17
TPSA410.61 Ų
H-Bond Donors15
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001496.85
LogP ≤ 53.17
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1014

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'}

Analyze N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide?
The IUPAC name of N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide (CID 91809298) is N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide.
What is the SMILES notation for N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide?
The canonical SMILES for N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide is CC(=O)N(CCCNC[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)[C@@H]1CCCCNC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=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)NC1=O.
What is the InChIKey of N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide?
The InChIKey is RRYFYYTWSZBODV-UWPXIXLNSA-N. The full InChI is InChI=1S/C81H106FN17O10/c1-49(100)72-80(109)96-65(42-53-30-32-57(82)33-31-53)73(102)87-36-15-13-29-69(99(50(2)101)38-18-35-86-45-54-39-60-59-24-16-27-62-71(59)56(47-90-62)44-70(60)98(3)48-54)79(108)92-64(28-17-37-88-81(84)85)74(103)93-66(40-51-19-6-4-7-20-51)76(105)94-67(41-52-21-8-5-9-22-52)77(106)95-68(43-55-46-89-61-25-11-10-23-58(55)61)78(107)91-63(75(104)97-72)26-12-14-34-83/h4-11,16,19-25,27,30-33,46-47,49,54,60,63-70,72,86,89-90,100H,12-15,17-18,26,28-29,34-45,48,83H2,1-3H3,(H,87,102)(H,91,107)(H,92,108)(H,93,103)(H,94,105)(H,95,106)(H,96,109)(H,97,104)(H4,84,85,88)/t49-,54+,60-,63+,64+,65+,66+,67+,68-,69-,70-,72+/m1/s1.
What are the key properties of N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide?
N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide has a molecular weight of 1496.85 g/mol, XLogP of 3.17, 24 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylamino]propyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-15,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-3-[(4-fluorophenyl)methyl]-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]acetamide is sourced from PubChem (CID 91809298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).