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

C101H133N21O11S2 — CID 91809285

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

2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide (PubChem CID 91809285) has the molecular formula C101H133N21O11S2 and a molecular weight of 1881.44 g/mol. Its IUPAC name is 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide
• PubChem CID: 91809285
• Molecular Formula: C101H133N21O11S2
• Molecular Weight: 1881.44 g/mol
• Exact Mass: 1879.99
• IUPAC Name: 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](NC[C@H](CCCCNC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C101H133N21O11S2/c1-61(123)92-100(133)119-82(45-62-21-6-4-7-22-62)93(126)107-39-17-14-30-79(112-54-70(113-89(125)60-135-58-66-44-75-73-28-19-33-78-91(73)69(53-111-78)50-87(75)122(3)56-66)25-13-16-38-106-88(124)59-134-57-65-43-74-72-27-18-32-77-90(72)68(52-110-77)49-86(74)121(2)55-65)94(127)114-81(34-20-40-108-101(103)104)95(128)116-83(46-63-23-8-5-9-24-63)97(130)117-84(47-64-35-41-105-42-36-64)98(131)118-85(48-67-51-109-76-29-11-10-26-71(67)76)99(132)115-80(96(129)120-92)31-12-15-37-102/h4-11,18-19,21-24,26-29,32-33,35-36,41-42,51-53,61,65-66,70,74-75,79-87,92,109-112,123H,12-17,20,25,30-31,34,37-40,43-50,54-60,102H2,1-3H3,(H,106,124)(H,107,126)(H,113,125)(H,114,127)(H,115,132)(H,116,128)(H,117,130)(H,118,131)(H,119,133)(H,120,129)(H4,103,104,108)/t61-,65-,66-,70+,74-,75-,79-,80+,81+,82+,83+,84+,85-,86-,87-,92+/m1/s1
• InChIKey: MCDAEUYVUVDWKX-JXHJALMBSA-N
• XLogP: 5.78
• TPSA: 477.92 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1881.44
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide?

The IUPAC name of 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide (CID 91809285) is 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide.

What is the SMILES notation for 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide?

The canonical SMILES for 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](NC[C@H](CCCCNC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide?

The InChIKey is MCDAEUYVUVDWKX-JXHJALMBSA-N. The full InChI is InChI=1S/C101H133N21O11S2/c1-61(123)92-100(133)119-82(45-62-21-6-4-7-22-62)93(126)107-39-17-14-30-79(112-54-70(113-89(125)60-135-58-66-44-75-73-28-19-33-78-91(73)69(53-111-78)50-87(75)122(3)56-66)25-13-16-38-106-88(124)59-134-57-65-43-74-72-27-18-32-77-90(72)68(52-110-77)49-86(74)121(2)55-65)94(127)114-81(34-20-40-108-101(103)104)95(128)116-83(46-63-23-8-5-9-24-63)97(130)117-84(47-64-35-41-105-42-36-64)98(131)118-85(48-67-51-109-76-29-11-10-26-71(67)76)99(132)115-80(96(129)120-92)31-12-15-37-102/h4-11,18-19,21-24,26-29,32-33,35-36,41-42,51-53,61,65-66,70,74-75,79-87,92,109-112,123H,12-17,20,25,30-31,34,37-40,43-50,54-60,102H2,1-3H3,(H,106,124)(H,107,126)(H,113,125)(H,114,127)(H,115,132)(H,116,128)(H,117,130)(H,118,131)(H,119,133)(H,120,129)(H4,103,104,108)/t61-,65-,66-,70+,74-,75-,79-,80+,81+,82+,83+,84+,85-,86-,87-,92+/m1/s1.

What are the key properties of 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide?

2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide has a molecular weight of 1881.44 g/mol, XLogP of 5.78, 34 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(5S)-5-[[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]acetyl]amino]-6-[[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-(3-carbamimidamidopropyl)-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-15-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-24-yl]amino]hexyl]acetamide is sourced from PubChem (CID 91809285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).