(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide

C184H256N44O39S4 — CID 162008500

About (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide

(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide (PubChem CID 162008500) has the molecular formula C184H256N44O39S4 and a molecular weight of 3836.61 g/mol. Its IUPAC name is (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide.

Molecular Properties

• Compound Name: (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide
• PubChem CID: 162008500
• Molecular Formula: C184H256N44O39S4
• Molecular Weight: 3836.61 g/mol
• Exact Mass: 3833.83
• IUPAC Name: (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide
• 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)[C@H](CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O)C[C@@H]2C.[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)[C@H](CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O)C[C@@H]2C
• InChI: InChI=1S/C92H128N22O20S2.C92H128N22O19S2/c1-10-12-23-70-84(128)103-61(22-18-30-98-91(95)96)80(124)109-69(79(123)100-42-76(94)120)46-135-47-77(121)102-65(32-52-26-28-56(116)29-27-52)86(130)111(7)51(6)78(122)106-67(37-75(93)119)88(132)114-43-57(117)36-72(114)85(129)105-64(35-55-41-97-48-101-55)82(126)104-62(31-49(3)4)73(118)39-92(38-50(92)5)90(134)110-63(33-53-40-99-60-21-16-14-19-58(53)60)81(125)108-68(44-115)83(127)107-66(34-54-45-136-74-25-17-15-20-59(54)74)87(131)113(9)71(24-13-11-2)89(133)112(70)8;1-10-12-24-70-84(127)103-61(23-18-32-98-91(95)96)80(123)109-69(79(122)100-44-76(94)119)47-134-48-77(120)102-65(35-53-28-30-57(116)31-29-53)86(129)111(7)52(6)78(121)106-67(39-75(93)118)88(131)114-33-19-26-71(114)85(128)105-64(38-56-43-97-49-101-56)82(125)104-62(34-50(3)4)73(117)41-92(40-51(92)5)90(133)110-63(36-54-42-99-60-22-16-14-20-58(54)60)81(124)108-68(45-115)83(126)107-66(37-55-46-135-74-27-17-15-21-59(55)74)87(130)113(9)72(25-13-11-2)89(132)112(70)8/h14-17,19-21,25-29,40-41,45,48-51,57,61-72,99,115-117H,10-13,18,22-24,30-39,42-44,46-47H2,1-9H3,(H2,93,119)(H2,94,120)(H,97,101)(H,100,123)(H,102,121)(H,103,128)(H,104,126)(H,105,129)(H,106,122)(H,107,127)(H,108,125)(H,109,124)(H,110,134)(H4,95,96,98);14-17,20-22,27-31,42-43,46,49-52,61-72,99,115-116H,10-13,18-19,23-26,32-41,44-45,47-48H2,1-9H3,(H2,93,118)(H2,94,119)(H,97,101)(H,100,122)(H,102,120)(H,103,127)(H,104,125)(H,105,128)(H,106,121)(H,107,126)(H,108,124)(H,109,123)(H,110,133)(H4,95,96,98)/t50-,51-,57+,61-,62-,63?,64-,65-,66-,67-,68-,69?,70-,71-,72-,92?;51-,52-,61-,62-,63?,64-,65-,66-,67-,68-,69?,70-,71-,72-,92?/m00/s1
• InChIKey: YTDRXCJBNCKJPQ-SACKQCPJSA-N
• XLogP: -1.37
• TPSA: 1264.87 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 47
• Rotatable Bonds: 52
• Heavy Atoms: 271
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3836.61
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide?

The IUPAC name of (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide (CID 162008500) is (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide.

What is the SMILES notation for (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide?

The canonical SMILES for (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide 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)[C@H](CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O)C[C@@H]2C.[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)[C@H](CO)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O)C[C@@H]2C.

What is the InChIKey of (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide?

The InChIKey is YTDRXCJBNCKJPQ-SACKQCPJSA-N. The full InChI is InChI=1S/C92H128N22O20S2.C92H128N22O19S2/c1-10-12-23-70-84(128)103-61(22-18-30-98-91(95)96)80(124)109-69(79(123)100-42-76(94)120)46-135-47-77(121)102-65(32-52-26-28-56(116)29-27-52)86(130)111(7)51(6)78(122)106-67(37-75(93)119)88(132)114-43-57(117)36-72(114)85(129)105-64(35-55-41-97-48-101-55)82(126)104-62(31-49(3)4)73(118)39-92(38-50(92)5)90(134)110-63(33-53-40-99-60-21-16-14-19-58(53)60)81(125)108-68(44-115)83(127)107-66(34-54-45-136-74-25-17-15-20-59(54)74)87(131)113(9)71(24-13-11-2)89(133)112(70)8;1-10-12-24-70-84(127)103-61(23-18-32-98-91(95)96)80(123)109-69(79(122)100-44-76(94)119)47-134-48-77(120)102-65(35-53-28-30-57(116)31-29-53)86(129)111(7)52(6)78(121)106-67(39-75(93)118)88(131)114-33-19-26-71(114)85(128)105-64(38-56-43-97-49-101-56)82(125)104-62(34-50(3)4)73(117)41-92(40-51(92)5)90(133)110-63(36-54-42-99-60-22-16-14-20-58(54)60)81(124)108-68(45-115)83(126)107-66(37-55-46-135-74-27-17-15-21-59(55)74)87(130)113(9)72(25-13-11-2)89(132)112(70)8/h14-17,19-21,25-29,40-41,45,48-51,57,61-72,99,115-117H,10-13,18,22-24,30-39,42-44,46-47H2,1-9H3,(H2,93,119)(H2,94,120)(H,97,101)(H,100,123)(H,102,121)(H,103,128)(H,104,126)(H,105,129)(H,106,122)(H,107,127)(H,108,125)(H,109,124)(H,110,134)(H4,95,96,98);14-17,20-22,27-31,42-43,46,49-52,61-72,99,115-116H,10-13,18-19,23-26,32-41,44-45,47-48H2,1-9H3,(H2,93,118)(H2,94,119)(H,97,101)(H,100,122)(H,102,120)(H,103,127)(H,104,125)(H,105,128)(H,106,121)(H,107,126)(H,108,124)(H,109,123)(H,110,133)(H4,95,96,98)/t50-,51-,57+,61-,62-,63?,64-,65-,66-,67-,68-,69?,70-,71-,72-,92?;51-,52-,61-,62-,63?,64-,65-,66-,67-,68-,69?,70-,71-,72-,92?/m00/s1.

What are the key properties of (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide?

(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide has a molecular weight of 3836.61 g/mol, XLogP of -1.37, 52 rotatable bonds, 39 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S,47R)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-47-hydroxy-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide;(2'S,3S,6S,9S,18S,21S,24S,27S,30S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-27-(1-benzothiophen-3-ylmethyl)-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-42-(1H-imidazol-5-ylmethyl)-33-(1H-indol-3-ylmethyl)-2',6,7,22,25-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxospiro[13-thia-1,4,7,10,16,19,22,25,28,31,34,40,43-tridecazabicyclo[43.3.0]octatetracontane-36,1'-cyclopropane]-15-carboxamide is sourced from PubChem (CID 162008500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).