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

C78H101FN16O9 — CID 91809272

IUPAC2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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](NCCC[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/C78H101FN16O9/c1-47(96)69-77(104)93-63(41-50-30-32-54(79)33-31-50)70(97)84-35-14-12-26-60(83-36-16-22-51-38-57-56-24-15-28-59-68(56)53(45-87-59)43-67(57)95(2)46-51)71(98)88-62(29-17-37-85-78(81)82)72(99)90-64(39-48-18-5-3-6-19-48)74(101)91-65(40-49-20-7-4-8-21-49)75(102)92-66(42-52-44-86-58-25-10-9-23-55(52)58)76(103)89-61(73(100)94-69)27-11-13-34-80/h3-10,15,18-21,23-25,28,30-33,44-45,47,51,57,60-67,69,83,86-87,96H,11-14,16-17,22,26-27,29,34-43,46,80H2,1-2H3,(H,84,97)(H,88,98)(H,89,103)(H,90,99)(H,91,101)(H,92,102)(H,93,104)(H,94,100)(H4,81,82,85)/t47-,51-,57-,60-,61+,62+,63+,64+,65+,66-,67-,69+/m1/s1
InChIKeyNBVCFXRQSXJRBL-NEAURRHBSA-N
MW1425.77 g/mol
LogP3.71
Rot. Bonds22

About 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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 91809272) has the molecular formula C78H101FN16O9 and a molecular weight of 1425.77 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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 CID91809272
Molecular FormulaC78H101FN16O9
Molecular Weight1425.77 g/mol
Exact Mass1424.79
IUPAC Name2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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](NCCC[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/C78H101FN16O9/c1-47(96)69-77(104)93-63(41-50-30-32-54(79)33-31-50)70(97)84-35-14-12-26-60(83-36-16-22-51-38-57-56-24-15-28-59-68(56)53(45-87-59)43-67(57)95(2)46-51)71(98)88-62(29-17-37-85-78(81)82)72(99)90-64(39-48-18-5-3-6-19-48)74(101)91-65(40-49-20-7-4-8-21-49)75(102)92-66(42-52-44-86-58-25-10-9-23-55(52)58)76(103)89-61(73(100)94-69)27-11-13-34-80/h3-10,15,18-21,23-25,28,30-33,44-45,47,51,57,60-67,69,83,86-87,96H,11-14,16-17,22,26-27,29,34-43,46,80H2,1-2H3,(H,84,97)(H,88,98)(H,89,103)(H,90,99)(H,91,101)(H,92,102)(H,93,104)(H,94,100)(H4,81,82,85)/t47-,51-,57-,60-,61+,62+,63+,64+,65+,66-,67-,69+/m1/s1
InChIKeyNBVCFXRQSXJRBL-NEAURRHBSA-N
XLogP3.71
TPSA390.30 Ų
H-Bond Donors15
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.77
LogP ≤ 53.71
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-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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 91809272) is 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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](NCCC[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-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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 NBVCFXRQSXJRBL-NEAURRHBSA-N. The full InChI is InChI=1S/C78H101FN16O9/c1-47(96)69-77(104)93-63(41-50-30-32-54(79)33-31-50)70(97)84-35-14-12-26-60(83-36-16-22-51-38-57-56-24-15-28-59-68(56)53(45-87-59)43-67(57)95(2)46-51)71(98)88-62(29-17-37-85-78(81)82)72(99)90-64(39-48-18-5-3-6-19-48)74(101)91-65(40-49-20-7-4-8-21-49)75(102)92-66(42-52-44-86-58-25-10-9-23-55(52)58)76(103)89-61(73(100)94-69)27-11-13-34-80/h3-10,15,18-21,23-25,28,30-33,44-45,47,51,57,60-67,69,83,86-87,96H,11-14,16-17,22,26-27,29,34-43,46,80H2,1-2H3,(H,84,97)(H,88,98)(H,89,103)(H,90,99)(H,91,101)(H,92,102)(H,93,104)(H,94,100)(H4,81,82,85)/t47-,51-,57-,60-,61+,62+,63+,64+,65+,66-,67-,69+/m1/s1.
What are the key properties of 2-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-27-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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 1425.77 g/mol, XLogP of 3.71, 22 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-[3-[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]propylamino]-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 91809272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).