3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid

C92H114N16O21S — CID 123941071

About 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid

3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid (PubChem CID 123941071) has the molecular formula C92H114N16O21S and a molecular weight of 1812.08 g/mol. Its IUPAC name is 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid
• PubChem CID: 123941071
• Molecular Formula: C92H114N16O21S
• Molecular Weight: 1812.08 g/mol
• Exact Mass: 1810.81
• IUPAC Name: 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C92H114N16O21S/c1-9-10-30-72-90(127)105(5)51-77(113)97-68(47-80(117)118)86(123)103-81(54(2)3)92(129)107(7)73(44-56-24-16-12-17-25-56)87(124)101-69(43-59-33-37-62(110)38-34-59)88(125)104(4)50-76(112)96-67(46-60-48-94-64-29-21-20-28-63(60)64)85(122)100-66(41-58-31-35-61(109)36-32-58)84(121)99-65(39-40-79(115)116)83(120)102-71(82(119)95-49-75(93)111)52-130-53-78(114)98-70(42-55-22-14-11-15-23-55)89(126)108(8)74(91(128)106(72)6)45-57-26-18-13-19-27-57/h11-29,31-38,48,54,65-74,81,94,109-110H,9-10,30,39-47,49-53H2,1-8H3,(H2,93,111)(H,95,119)(H,96,112)(H,97,113)(H,98,114)(H,99,121)(H,100,122)(H,101,124)(H,102,120)(H,103,123)(H,115,116)(H,117,118)/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,81?/m0/s1
• InChIKey: LDDMQWMLIRDREG-KXMNRBPESA-N
• XLogP: 1.15
• TPSA: 537.39 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1812.08
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid?

The IUPAC name of 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid (CID 123941071) is 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid?

The canonical SMILES for 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)NC(C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid?

The InChIKey is LDDMQWMLIRDREG-KXMNRBPESA-N. The full InChI is InChI=1S/C92H114N16O21S/c1-9-10-30-72-90(127)105(5)51-77(113)97-68(47-80(117)118)86(123)103-81(54(2)3)92(129)107(7)73(44-56-24-16-12-17-25-56)87(124)101-69(43-59-33-37-62(110)38-34-59)88(125)104(4)50-76(112)96-67(46-60-48-94-64-29-21-20-28-63(60)64)85(122)100-66(41-58-31-35-61(109)36-32-58)84(121)99-65(39-40-79(115)116)83(120)102-71(82(119)95-49-75(93)111)52-130-53-78(114)98-70(42-55-22-14-11-15-23-55)89(126)108(8)74(91(128)106(72)6)45-57-26-18-13-19-27-57/h11-29,31-38,48,54,65-74,81,94,109-110H,9-10,30,39-47,49-53H2,1-8H3,(H2,93,111)(H,95,119)(H,96,112)(H,97,113)(H,98,114)(H,99,121)(H,100,122)(H,101,124)(H,102,120)(H,103,123)(H,115,116)(H,117,118)/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,81?/m0/s1.

What are the key properties of 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid?

3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid has a molecular weight of 1812.08 g/mol, XLogP of 1.15, 24 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9S,12S,18S,21S,27S,33S,36S,39S)-3-[(2-amino-2-oxoethyl)carbamoyl]-21,36,39-tribenzyl-33-butyl-27-(carboxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-6-yl]propanoic acid is sourced from PubChem (CID 123941071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).