2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide

C77H99N17O10S — CID 91809300

IUPAC2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C77H99N17O10S/c1-46(95)68-76(104)92-61(36-47-17-5-3-6-18-47)69(97)82-31-14-12-25-58(86-66(96)45-105-44-50-35-55-54-22-15-26-57-67(54)52(42-85-57)40-65(55)94(2)43-50)70(98)87-60(27-16-32-83-77(79)80)71(99)89-62(37-48-19-7-4-8-20-48)73(101)90-63(38-49-28-33-81-34-29-49)74(102)91-64(39-51-41-84-56-23-10-9-21-53(51)56)75(103)88-59(72(100)93-68)24-11-13-30-78/h3-10,15,17-23,26,28-29,33-34,41-42,46,50,55,58-65,68,84-85,95H,11-14,16,24-25,27,30-32,35-40,43-45,78H2,1-2H3,(H,82,97)(H,86,96)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,79,80,83)/t46-,50-,55-,58-,59+,60+,61+,62+,63+,64-,65-,68+/m1/s1
InChIKeySKDQYIVPCLVBQH-NSJBLXSXSA-N
MW1454.81 g/mol
LogP2.45
Rot. Bonds22

About 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide

2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide (PubChem CID 91809300) has the molecular formula C77H99N17O10S and a molecular weight of 1454.81 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-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide.

Molecular Properties

Compound Name2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide
PubChem CID91809300
Molecular FormulaC77H99N17O10S
Molecular Weight1454.81 g/mol
Exact Mass1453.75
IUPAC Name2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C77H99N17O10S/c1-46(95)68-76(104)92-61(36-47-17-5-3-6-18-47)69(97)82-31-14-12-25-58(86-66(96)45-105-44-50-35-55-54-22-15-26-57-67(54)52(42-85-57)40-65(55)94(2)43-50)70(98)87-60(27-16-32-83-77(79)80)71(99)89-62(37-48-19-7-4-8-20-48)73(101)90-63(38-49-28-33-81-34-29-49)74(102)91-64(39-51-41-84-56-23-10-9-21-53(51)56)75(103)88-59(72(100)93-68)24-11-13-30-78/h3-10,15,17-23,26,28-29,33-34,41-42,46,50,55,58-65,68,84-85,95H,11-14,16,24-25,27,30-32,35-40,43-45,78H2,1-2H3,(H,82,97)(H,86,96)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,79,80,83)/t46-,50-,55-,58-,59+,60+,61+,62+,63+,64-,65-,68+/m1/s1
InChIKeySKDQYIVPCLVBQH-NSJBLXSXSA-N
XLogP2.45
TPSA420.26 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001454.81
LogP ≤ 52.45
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

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 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide with MolForge

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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-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]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-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide (CID 91809300) is 2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]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-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]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-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)CSC[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)CCCCNC(=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-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide?
The InChIKey is SKDQYIVPCLVBQH-NSJBLXSXSA-N. The full InChI is InChI=1S/C77H99N17O10S/c1-46(95)68-76(104)92-61(36-47-17-5-3-6-18-47)69(97)82-31-14-12-25-58(86-66(96)45-105-44-50-35-55-54-22-15-26-57-67(54)52(42-85-57)40-65(55)94(2)43-50)70(98)87-60(27-16-32-83-77(79)80)71(99)89-62(37-48-19-7-4-8-20-48)73(101)90-63(38-49-28-33-81-34-29-49)74(102)91-64(39-51-41-84-56-23-10-9-21-53(51)56)75(103)88-59(72(100)93-68)24-11-13-30-78/h3-10,15,17-23,26,28-29,33-34,41-42,46,50,55,58-65,68,84-85,95H,11-14,16,24-25,27,30-32,35-40,43-45,78H2,1-2H3,(H,82,97)(H,86,96)(H,87,98)(H,88,103)(H,89,99)(H,90,101)(H,91,102)(H,92,104)(H,93,100)(H4,79,80,83)/t46-,50-,55-,58-,59+,60+,61+,62+,63+,64-,65-,68+/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-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide?
2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]-N-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide has a molecular weight of 1454.81 g/mol, XLogP of 2.45, 22 rotatable bonds, 15 hydrogen bond donors, and 15 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-[(3S,6S,9S,12R,15S,18S,21S,24R)-9-(4-aminobutyl)-3,18-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-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]acetamide is sourced from PubChem (CID 91809300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).