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

C87H123N21O21S3 — CID 121386741

About (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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 121386741) has the molecular formula C87H123N21O21S3 and a molecular weight of 1895.27 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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: 121386741
• Molecular Formula: C87H123N21O21S3
• Molecular Weight: 1895.27 g/mol
• Exact Mass: 1893.84
• IUPAC Name: (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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](CCCC)N(C)C(=O)[C@H](CCSC)N(C)C(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)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)CSCC(C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C87H123N21O21S3/c1-9-10-21-65-79(122)96-56(20-15-29-92-87(90)91)75(118)103-64(74(117)94-39-71(89)114)44-131-45-72(115)95-59(33-48-24-26-51(111)27-25-48)82(125)104(5)47(4)73(116)98-61(37-70(88)113)84(127)107-30-16-22-66(107)80(123)102-63(42-110)78(121)99-58(32-46(2)3)85(128)108-40-52(112)36-68(108)81(124)97-57(34-49-38-93-55-19-13-11-17-53(49)55)76(119)101-62(41-109)77(120)100-60(35-50-43-132-69-23-14-12-18-54(50)69)83(126)106(7)67(28-31-130-8)86(129)105(65)6/h11-14,17-19,23-27,38,43,46-47,52,56-68,93,109-112H,9-10,15-16,20-22,28-37,39-42,44-45H2,1-8H3,(H2,88,113)(H2,89,114)(H,94,117)(H,95,115)(H,96,122)(H,97,124)(H,98,116)(H,99,121)(H,100,120)(H,101,119)(H,102,123)(H,103,118)(H4,90,91,92)/t47-,52+,56-,57-,58-,59-,60-,61-,62-,63-,64?,65-,66-,67-,68-/m0/s1
• InChIKey: DAYSORMXEFPWAN-PBASTHDYSA-N
• XLogP: -3.61
• TPSA: 637.34 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.27
LogP ≤ 5	-3.61
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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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 121386741) is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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](CCCC)N(C)C(=O)[C@H](CCSC)N(C)C(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)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)CSCC(C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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 DAYSORMXEFPWAN-PBASTHDYSA-N. The full InChI is InChI=1S/C87H123N21O21S3/c1-9-10-21-65-79(122)96-56(20-15-29-92-87(90)91)75(118)103-64(74(117)94-39-71(89)114)44-131-45-72(115)95-59(33-48-24-26-51(111)27-25-48)82(125)104(5)47(4)73(116)98-61(37-70(88)113)84(127)107-30-16-22-66(107)80(123)102-63(42-110)78(121)99-58(32-46(2)3)85(128)108-40-52(112)36-68(108)81(124)97-57(34-49-38-93-55-19-13-11-17-53(49)55)76(119)101-62(41-109)77(120)100-60(35-50-43-132-69-23-14-12-18-54(50)69)83(126)106(7)67(28-31-130-8)86(129)105(65)6/h11-14,17-19,23-27,38,43,46-47,52,56-68,93,109-112H,9-10,15-16,20-22,28-37,39-42,44-45H2,1-8H3,(H2,88,113)(H2,89,114)(H,94,117)(H,95,115)(H,96,122)(H,97,124)(H,98,116)(H,99,121)(H,100,120)(H,101,119)(H,102,123)(H,103,118)(H4,90,91,92)/t47-,52+,56-,57-,58-,59-,60-,61-,62-,63-,64?,65-,66-,67-,68-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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 1895.27 g/mol, XLogP of -3.61, 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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-6,42-bis(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-36-(2-methylsulfanylethyl)-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 121386741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).