(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone

C84H106N16O12S2 — CID 159212596

IUPAC(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone
SMILESC[C@@H]1CC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN(C)C)C(=O)C[C@@H](Cc1c[nH]c3ccccc13)C(=O)C2
InChIInChI=1S/C84H106N16O12S2/c1-51-33-74(102)59-41-75(103)55(36-57-43-87-64-27-15-13-25-62(57)64)39-76(104)66(29-17-19-31-99(3)4)92-80(108)69(35-54-23-11-8-12-24-54)96-83(111)71(42-61-46-86-50-90-61)94-77(105)52(2)91-84(112)72(48-114-113-47-59)98-82(110)70(38-58-44-88-65-28-16-14-26-63(58)65)97-79(107)67(30-18-20-32-100(5)6)93-81(109)68(34-53-21-9-7-10-22-53)95-78(106)56(40-73(51)101)37-60-45-85-49-89-60/h7-16,21-28,43-46,49-52,55-56,59,66-72,87-88H,17-20,29-42,47-48H2,1-6H3,(H,85,89)(H,86,90)(H,91,112)(H,92,108)(H,93,109)(H,94,105)(H,95,106)(H,96,111)(H,97,107)(H,98,110)/t51-,52+,55-,56-,59+,66+,67+,68-,69-,70+,71+,72+/m1/s1
InChIKeyKQRJPIWMFVCCIQ-LFEPPBIVSA-N
MW1596.01 g/mol
LogP5.94
Rot. Bonds22

About (1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone

(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone (PubChem CID 159212596) has the molecular formula C84H106N16O12S2 and a molecular weight of 1596.01 g/mol. Its IUPAC name is (1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone.

Molecular Properties

Compound Name(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone
PubChem CID159212596
Molecular FormulaC84H106N16O12S2
Molecular Weight1596.01 g/mol
Exact Mass1594.76
IUPAC Name(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone
SMILESC[C@@H]1CC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN(C)C)C(=O)C[C@@H](Cc1c[nH]c3ccccc13)C(=O)C2
InChIInChI=1S/C84H106N16O12S2/c1-51-33-74(102)59-41-75(103)55(36-57-43-87-64-27-15-13-25-62(57)64)39-76(104)66(29-17-19-31-99(3)4)92-80(108)69(35-54-23-11-8-12-24-54)96-83(111)71(42-61-46-86-50-90-61)94-77(105)52(2)91-84(112)72(48-114-113-47-59)98-82(110)70(38-58-44-88-65-28-16-14-26-63(58)65)97-79(107)67(30-18-20-32-100(5)6)93-81(109)68(34-53-21-9-7-10-22-53)95-78(106)56(40-73(51)101)37-60-45-85-49-89-60/h7-16,21-28,43-46,49-52,55-56,59,66-72,87-88H,17-20,29-42,47-48H2,1-6H3,(H,85,89)(H,86,90)(H,91,112)(H,92,108)(H,93,109)(H,94,105)(H,95,106)(H,96,111)(H,97,107)(H,98,110)/t51-,52+,55-,56-,59+,66+,67+,68-,69-,70+,71+,72+/m1/s1
InChIKeyKQRJPIWMFVCCIQ-LFEPPBIVSA-N
XLogP5.94
TPSA396.50 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001596.01
LogP ≤ 55.94
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid
CID 161172883
3-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis(3-carbamimidamidopropyl)-34-(2-carboxyethyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-16-yl]propanoic acid
CID 162114272
5-[(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-28-benzyl-31-(1H-imidazol-5-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-7,10,13,16,34-pentamethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]pentanimidamide
CID 159703616
2-[(1R,4S,7S,9S,13R,16R,19R,22R,25R,28S,30R,34R,37S,40S)-13,34-dibenzyl-30-carbamimidamido-16,37-bis(1H-imidazol-4-ylmethyl)-4,25-bis(1H-indol-3-ylmethyl)-19,40-dimethyl-3,6,12,15,18,21,24,27,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,14,32,35,38,41-octazatetracyclo[20.20.4.07,11.028,32]hexatetracontan-9-yl]ethanimidamide
CID 159803422
1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine
CID 157495002
(1S,5R,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-5-hydroxy-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone
CID 154988680
5-[(1R,4S,8R,10S,13R,16S,19R,22R,25R,29R,31S,34R,37S,40S)-13,34-dibenzyl-37-(3-carbamimidamidopropyl)-8,29-dihydroxy-19,40-bis(1H-indol-3-ylmethyl)-4,25-dimethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-16-yl]pentanimidamide
CID 160585385
(1R,7S,10S,13R,16S,19R,22R,25R,28R,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10-(1H-imidazol-5-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-16-(3H-pyrrol-5-ylmethyl)-5-oxa-41,42-dithia-3,9,12,15,30,33,36,39-octazatricyclo[20.17.4.03,7]tritetracontane-2,8,11,14,17,20,23,26,29,32,35,38-dodecone
CID 161016792
(1S,7S,10S,13R,16S,19S,22R,25S,28S,31S,34S,37S)-28,31,34-tris(4-aminobutyl)-13-benzyl-10,16-bis(1H-imidazol-4-ylmethyl)-19,37-bis(1H-indol-3-ylmethyl)-25-methyl-2,8,11,14,17,20,23,26,29,35,38-undecaoxo-40,41-dithia-3,9,12,15,18,21,24,27,30,33,36,39-dodecazatricyclo[20.17.3.03,7]dotetracontane-31-carbaldehyde
CID 154988814
CID 154988618
CID 154988618
1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine
CID 157105836
(3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 167653943

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone?
The IUPAC name of (1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone (CID 159212596) is (1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone.
What is the SMILES notation for (1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone?
The canonical SMILES for (1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone is C[C@@H]1CC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)CC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN(C)C)C(=O)C[C@@H](Cc1c[nH]c3ccccc13)C(=O)C2.
What is the InChIKey of (1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone?
The InChIKey is KQRJPIWMFVCCIQ-LFEPPBIVSA-N. The full InChI is InChI=1S/C84H106N16O12S2/c1-51-33-74(102)59-41-75(103)55(36-57-43-87-64-27-15-13-25-62(57)64)39-76(104)66(29-17-19-31-99(3)4)92-80(108)69(35-54-23-11-8-12-24-54)96-83(111)71(42-61-46-86-50-90-61)94-77(105)52(2)91-84(112)72(48-114-113-47-59)98-82(110)70(38-58-44-88-65-28-16-14-26-63(58)65)97-79(107)67(30-18-20-32-100(5)6)93-81(109)68(34-53-21-9-7-10-22-53)95-78(106)56(40-73(51)101)37-60-45-85-49-89-60/h7-16,21-28,43-46,49-52,55-56,59,66-72,87-88H,17-20,29-42,47-48H2,1-6H3,(H,85,89)(H,86,90)(H,91,112)(H,92,108)(H,93,109)(H,94,105)(H,95,106)(H,96,111)(H,97,107)(H,98,110)/t51-,52+,55-,56-,59+,66+,67+,68-,69-,70+,71+,72+/m1/s1.
What are the key properties of (1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone?
(1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone has a molecular weight of 1596.01 g/mol, XLogP of 5.94, 22 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,10R,13R,16R,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7,25-bis[4-(dimethylamino)butyl]-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecone is sourced from PubChem (CID 159212596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).