(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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

C93H129N23O20S — CID 121390406

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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 121390406) has the molecular formula C93H129N23O20S and a molecular weight of 1921.26 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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: 121390406
• Molecular Formula: C93H129N23O20S
• Molecular Weight: 1921.26 g/mol
• Exact Mass: 1919.95
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)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](Cc2cccnc2)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/C93H129N23O20S/c1-9-11-26-72-85(129)104-63(25-18-34-99-93(96)97)81(125)111-71(80(124)102-46-77(95)121)49-137-50-78(122)103-67(37-53-29-31-57(118)32-30-53)88(132)112(6)52(5)79(123)107-69(42-76(94)120)90(134)115-35-19-28-73(115)86(130)105-64(38-54-20-17-33-98-43-54)82(126)108-66(36-51(3)4)91(135)116-47-58(119)41-75(116)87(131)106-65(39-55-44-100-61-23-15-13-21-59(55)61)83(127)110-70(48-117)84(128)109-68(40-56-45-101-62-24-16-14-22-60(56)62)89(133)114(8)74(27-12-10-2)92(136)113(72)7/h13-17,20-24,29-33,43-45,51-52,58,63-75,100-101,117-119H,9-12,18-19,25-28,34-42,46-50H2,1-8H3,(H2,94,120)(H2,95,121)(H,102,124)(H,103,122)(H,104,129)(H,105,130)(H,106,131)(H,107,123)(H,108,126)(H,109,128)(H,110,127)(H,111,125)(H4,96,97,99)/t52-,58+,63-,64-,65?,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
• InChIKey: IXVSDFVRLBJHPE-DFKOVLSQSA-N
• XLogP: -2.26
• TPSA: 645.79 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1921.26
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

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)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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 121390406) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)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](Cc2cccnc2)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)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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 IXVSDFVRLBJHPE-DFKOVLSQSA-N. The full InChI is InChI=1S/C93H129N23O20S/c1-9-11-26-72-85(129)104-63(25-18-34-99-93(96)97)81(125)111-71(80(124)102-46-77(95)121)49-137-50-78(122)103-67(37-53-29-31-57(118)32-30-53)88(132)112(6)52(5)79(123)107-69(42-76(94)120)90(134)115-35-19-28-73(115)86(130)105-64(38-54-20-17-33-98-43-54)82(126)108-66(36-51(3)4)91(135)116-47-58(119)41-75(116)87(131)106-65(39-55-44-100-61-23-15-13-21-59(55)61)83(127)110-70(48-117)84(128)109-68(40-56-45-101-62-24-16-14-22-60(56)62)89(133)114(8)74(27-12-10-2)92(136)113(72)7/h13-17,20-24,29-33,43-45,51-52,58,63-75,100-101,117-119H,9-12,18-19,25-28,34-42,46-50H2,1-8H3,(H2,94,120)(H2,95,121)(H,102,124)(H,103,122)(H,104,129)(H,105,130)(H,106,131)(H,107,123)(H,108,126)(H,109,128)(H,110,127)(H,111,125)(H4,96,97,99)/t52-,58+,63-,64-,65?,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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 1921.26 g/mol, XLogP of -2.26, 26 rotatable bonds, 20 hydrogen bond donors, and 23 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)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(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-6-(pyridin-3-ylmethyl)-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 121390406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).