(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide

C92H126N22O21S2 — CID 146243451

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide (PubChem CID 146243451) has the molecular formula C92H126N22O21S2 and a molecular weight of 1940.29 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide
• PubChem CID: 146243451
• Molecular Formula: C92H126N22O21S2
• Molecular Weight: 1940.29 g/mol
• Exact Mass: 1938.89
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](COc2cccc(C)c2)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)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)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)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C92H126N22O21S2/c1-9-10-24-71-91(134)112(8)73(45-135-57-19-15-18-50(4)34-57)86(129)102-61(23-16-31-98-92(96)97)80(123)109-69(79(122)100-42-76(95)119)47-136-48-77(120)101-64(35-52-27-29-55(116)30-28-52)87(130)110(6)51(5)78(121)104-66(39-75(94)118)89(132)113-32-17-25-70(113)84(127)107-67(40-93)82(125)105-63(33-49(2)3)90(133)114-43-56(117)38-72(114)85(128)103-62(36-53-41-99-60-22-13-11-20-58(53)60)81(124)108-68(44-115)83(126)106-65(88(131)111(71)7)37-54-46-137-74-26-14-12-21-59(54)74/h11-15,18-22,26-30,34,41,46,49,51,56,61-73,99,115-117H,9-10,16-17,23-25,31-33,35-40,42-45,47-48,93H2,1-8H3,(H2,94,118)(H2,95,119)(H,100,122)(H,101,120)(H,102,129)(H,103,128)(H,104,121)(H,105,125)(H,106,126)(H,107,127)(H,108,124)(H,109,123)(H4,96,97,98)/t51-,56+,61-,62?,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: ZRCOVYYCEUSJAZ-KIBISZPHSA-N
• XLogP: -3.01
• TPSA: 652.36 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.29
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	25

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 (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide?

The IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide (CID 146243451) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](COc2cccc(C)c2)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)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)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)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide?

The InChIKey is ZRCOVYYCEUSJAZ-KIBISZPHSA-N. The full InChI is InChI=1S/C92H126N22O21S2/c1-9-10-24-71-91(134)112(8)73(45-135-57-19-15-18-50(4)34-57)86(129)102-61(23-16-31-98-92(96)97)80(123)109-69(79(122)100-42-76(95)119)47-136-48-77(120)101-64(35-52-27-29-55(116)30-28-52)87(130)110(6)51(5)78(121)104-66(39-75(94)118)89(132)113-32-17-25-70(113)84(127)107-67(40-93)82(125)105-63(33-49(2)3)90(133)114-43-56(117)38-72(114)85(128)103-62(36-53-41-99-60-22-13-11-20-58(53)60)81(124)108-68(44-115)83(126)106-65(88(131)111(71)7)37-54-46-137-74-26-14-12-21-59(54)74/h11-15,18-22,26-30,34,41,46,49,51,56,61-73,99,115-117H,9-10,16-17,23-25,31-33,35-40,42-45,47-48,93H2,1-8H3,(H2,94,118)(H2,95,119)(H,100,122)(H,101,120)(H,102,129)(H,103,128)(H,104,121)(H,105,125)(H,106,126)(H,107,127)(H,108,124)(H,109,123)(H4,96,97,98)/t51-,56+,61-,62?,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide?

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide has a molecular weight of 1940.29 g/mol, XLogP of -3.01, 25 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-33-[(3-methylphenoxy)methyl]-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]henpentacontane-27-carboxamide is sourced from PubChem (CID 146243451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).