2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide

C87H121N21O16S2 — CID 154980568

IUPAC2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2csc3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCCNC1=O
InChIInChI=1S/C87H121N21O16S2/c1-9-11-24-67-79(117)99-60(23-17-33-93-87(89)90)76(114)92-34-37-125-48-74(112)98-64(39-52-29-31-56(109)32-30-52)82(120)104(6)51(5)75(113)102-66(43-72(88)110)85(123)108-36-19-27-69(108)81(119)101-62(42-55-45-91-49-96-55)78(116)103-63(38-50(3)4)84(122)107-35-18-26-68(107)80(118)100-61(40-53-44-94-59-22-15-13-20-57(53)59)77(115)95-46-73(111)97-65(41-54-47-126-71-28-16-14-21-58(54)71)83(121)106(8)70(25-12-10-2)86(124)105(67)7/h13-16,20-22,28-32,44-45,47,49-51,60-70,94,109H,9-12,17-19,23-27,33-43,46,48H2,1-8H3,(H2,88,110)(H,91,96)(H,92,114)(H,95,115)(H,97,111)(H,98,112)(H,99,117)(H,100,118)(H,101,119)(H,102,113)(H,103,116)(H4,89,90,93)/t51-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
InChIKeyISOQXFBDFBTDTQ-JADRIEEUSA-N
MW1781.19 g/mol
LogP1.50
Rot. Bonds22

About 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide

2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide (PubChem CID 154980568) has the molecular formula C87H121N21O16S2 and a molecular weight of 1781.19 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide
PubChem CID154980568
Molecular FormulaC87H121N21O16S2
Molecular Weight1781.19 g/mol
Exact Mass1779.87
IUPAC Name2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2csc3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCCNC1=O
InChIInChI=1S/C87H121N21O16S2/c1-9-11-24-67-79(117)99-60(23-17-33-93-87(89)90)76(114)92-34-37-125-48-74(112)98-64(39-52-29-31-56(109)32-30-52)82(120)104(6)51(5)75(113)102-66(43-72(88)110)85(123)108-36-19-27-69(108)81(119)101-62(42-55-45-91-49-96-55)78(116)103-63(38-50(3)4)84(122)107-35-18-26-68(107)80(118)100-61(40-53-44-94-59-22-15-13-20-57(53)59)77(115)95-46-73(111)97-65(41-54-47-126-71-28-16-14-21-58(54)71)83(121)106(8)70(25-12-10-2)86(124)105(67)7/h13-16,20-22,28-32,44-45,47,49-51,60-70,94,109H,9-12,17-19,23-27,33-43,46,48H2,1-8H3,(H2,88,110)(H,91,96)(H,92,114)(H,95,115)(H,97,111)(H,98,112)(H,99,117)(H,100,118)(H,101,119)(H,102,113)(H,103,116)(H4,89,90,93)/t51-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
InChIKeyISOQXFBDFBTDTQ-JADRIEEUSA-N
XLogP1.50
TPSA533.14 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001781.19
LogP ≤ 51.50
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

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-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide?
The IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide (CID 154980568) is 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide.
What is the SMILES notation for 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide?
The canonical SMILES for 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2csc3ccccc23)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCCNC1=O.
What is the InChIKey of 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide?
The InChIKey is ISOQXFBDFBTDTQ-JADRIEEUSA-N. The full InChI is InChI=1S/C87H121N21O16S2/c1-9-11-24-67-79(117)99-60(23-17-33-93-87(89)90)76(114)92-34-37-125-48-74(112)98-64(39-52-29-31-56(109)32-30-52)82(120)104(6)51(5)75(113)102-66(43-72(88)110)85(123)108-36-19-27-69(108)81(119)101-62(42-55-45-91-49-96-55)78(116)103-63(38-50(3)4)84(122)107-35-18-26-68(107)80(118)100-61(40-53-44-94-59-22-15-13-20-57(53)59)77(115)95-46-73(111)97-65(41-54-47-126-71-28-16-14-21-58(54)71)83(121)106(8)70(25-12-10-2)86(124)105(67)7/h13-16,20-22,28-32,44-45,47,49-51,60-70,94,109H,9-12,17-19,23-27,33-43,46,48H2,1-8H3,(H2,88,110)(H,91,96)(H,92,114)(H,95,115)(H,97,111)(H,98,112)(H,99,117)(H,100,118)(H,101,119)(H,102,113)(H,103,116)(H4,89,90,93)/t51-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1.
What are the key properties of 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide?
2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide has a molecular weight of 1781.19 g/mol, XLogP of 1.50, 22 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,45S,48S)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetamide is sourced from PubChem (CID 154980568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).