N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide

C83H108FN17O11 — CID 91809304

IUPACN-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide
SMILESCC(=O)N(CCCN(C(C)=O)[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)C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C83H108FN17O11/c1-50(102)74-82(112)97-67(43-55-31-33-59(84)34-32-55)75(105)88-36-16-14-30-71(101(52(3)104)39-19-38-100(51(2)103)49-56-40-62-61-25-17-28-64-73(61)58(47-91-64)45-72(62)99(4)48-56)81(111)93-66(29-18-37-89-83(86)87)76(106)94-68(41-53-20-7-5-8-21-53)78(108)95-69(42-54-22-9-6-10-23-54)79(109)96-70(44-57-46-90-63-26-12-11-24-60(57)63)80(110)92-65(77(107)98-74)27-13-15-35-85/h5-12,17,20-26,28,31-34,46-47,50,56,62,65-72,74,90-91,102H,13-16,18-19,27,29-30,35-45,48-49,85H2,1-4H3,(H,88,105)(H,92,110)(H,93,111)(H,94,106)(H,95,108)(H,96,109)(H,97,112)(H,98,107)(H4,86,87,89)/t50-,56-,62-,65+,66+,67+,68+,69+,70-,71-,72-,74+/m1/s1
InChIKeyKVOGMCMTXSJSSF-OHMXSUBVSA-N
MW1538.88 g/mol
LogP3.43
Rot. Bonds24

About N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide

N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide (PubChem CID 91809304) has the molecular formula C83H108FN17O11 and a molecular weight of 1538.88 g/mol. Its IUPAC name is N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide
PubChem CID91809304
Molecular FormulaC83H108FN17O11
Molecular Weight1538.88 g/mol
Exact Mass1537.84
IUPAC NameN-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide
SMILESCC(=O)N(CCCN(C(C)=O)[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)C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C83H108FN17O11/c1-50(102)74-82(112)97-67(43-55-31-33-59(84)34-32-55)75(105)88-36-16-14-30-71(101(52(3)104)39-19-38-100(51(2)103)49-56-40-62-61-25-17-28-64-73(61)58(47-91-64)45-72(62)99(4)48-56)81(111)93-66(29-18-37-89-83(86)87)76(106)94-68(41-53-20-7-5-8-21-53)78(108)95-69(42-54-22-9-6-10-23-54)79(109)96-70(44-57-46-90-63-26-12-11-24-60(57)63)80(110)92-65(77(107)98-74)27-13-15-35-85/h5-12,17,20-26,28,31-34,46-47,50,56,62,65-72,74,90-91,102H,13-16,18-19,27,29-30,35-45,48-49,85H2,1-4H3,(H,88,105)(H,92,110)(H,93,111)(H,94,106)(H,95,108)(H,96,109)(H,97,112)(H,98,107)(H4,86,87,89)/t50-,56-,62-,65+,66+,67+,68+,69+,70-,71-,72-,74+/m1/s1
InChIKeyKVOGMCMTXSJSSF-OHMXSUBVSA-N
XLogP3.43
TPSA418.89 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.88
LogP ≤ 53.43
H-Bond Donors ≤ 514
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-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide?
The IUPAC name of N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide (CID 91809304) is N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide.
What is the SMILES notation for N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide?
The canonical SMILES for N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide is CC(=O)N(CCCN(C(C)=O)[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)C[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide?
The InChIKey is KVOGMCMTXSJSSF-OHMXSUBVSA-N. The full InChI is InChI=1S/C83H108FN17O11/c1-50(102)74-82(112)97-67(43-55-31-33-59(84)34-32-55)75(105)88-36-16-14-30-71(101(52(3)104)39-19-38-100(51(2)103)49-56-40-62-61-25-17-28-64-73(61)58(47-91-64)45-72(62)99(4)48-56)81(111)93-66(29-18-37-89-83(86)87)76(106)94-68(41-53-20-7-5-8-21-53)78(108)95-69(42-54-22-9-6-10-23-54)79(109)96-70(44-57-46-90-63-26-12-11-24-60(57)63)80(110)92-65(77(107)98-74)27-13-15-35-85/h5-12,17,20-26,28,31-34,46-47,50,56,62,65-72,74,90-91,102H,13-16,18-19,27,29-30,35-45,48-49,85H2,1-4H3,(H,88,105)(H,92,110)(H,93,111)(H,94,106)(H,95,108)(H,96,109)(H,97,112)(H,98,107)(H4,86,87,89)/t50-,56-,62-,65+,66+,67+,68+,69+,70-,71-,72-,74+/m1/s1.
What are the key properties of N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide?
N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide has a molecular weight of 1538.88 g/mol, XLogP of 3.43, 24 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-[3-[acetyl-[(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]amino]propyl]acetamide is sourced from PubChem (CID 91809304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).