3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid

C86H113N21O23S — CID 177379762

About 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid

3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid (PubChem CID 177379762) has the molecular formula C86H113N21O23S and a molecular weight of 1841.04 g/mol. Its IUPAC name is 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid
• PubChem CID: 177379762
• Molecular Formula: C86H113N21O23S
• Molecular Weight: 1841.04 g/mol
• Exact Mass: 1839.80
• IUPAC Name: 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C86H113N21O23S/c1-7-46(6)74-86(130)106-59(27-45(4)5)79(123)100-60(28-47-8-16-53(108)17-9-47)76(120)93-38-70(114)96-57(24-25-73(117)118)78(122)99-58(26-44(2)3)75(119)92-39-71(115)98-67(77(121)91-37-69(88)113)40-131-41-72(116)97-61(29-48-10-18-54(109)19-11-48)80(124)103-65(33-52-36-90-43-95-52)84(128)104-64(32-51-35-89-42-94-51)83(127)102-62(30-49-12-20-55(110)21-13-49)81(125)101-63(31-50-14-22-56(111)23-15-50)82(126)105-66(34-68(87)112)85(129)107-74/h8-23,35-36,42-46,57-67,74,108-111H,7,24-34,37-41H2,1-6H3,(H2,87,112)(H2,88,113)(H,89,94)(H,90,95)(H,91,121)(H,92,119)(H,93,120)(H,96,114)(H,97,116)(H,98,115)(H,99,122)(H,100,123)(H,101,125)(H,102,127)(H,103,124)(H,104,128)(H,105,126)(H,106,130)(H,107,129)(H,117,118)/t46-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,74-/m0/s1
• InChIKey: SYIVWWJLIRHROS-NNKBHLFQSA-N
• XLogP: -4.01
• TPSA: 698.26 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.04
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid?

The IUPAC name of 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid (CID 177379762) is 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid?

The canonical SMILES for 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid?

The InChIKey is SYIVWWJLIRHROS-NNKBHLFQSA-N. The full InChI is InChI=1S/C86H113N21O23S/c1-7-46(6)74-86(130)106-59(27-45(4)5)79(123)100-60(28-47-8-16-53(108)17-9-47)76(120)93-38-70(114)96-57(24-25-73(117)118)78(122)99-58(26-44(2)3)75(119)92-39-71(115)98-67(77(121)91-37-69(88)113)40-131-41-72(116)97-61(29-48-10-18-54(109)19-11-48)80(124)103-65(33-52-36-90-43-95-52)84(128)104-64(32-51-35-89-42-94-51)83(127)102-62(30-49-12-20-55(110)21-13-49)81(125)101-63(31-50-14-22-56(111)23-15-50)82(126)105-66(34-68(87)112)85(129)107-74/h8-23,35-36,42-46,57-67,74,108-111H,7,24-34,37-41H2,1-6H3,(H2,87,112)(H2,88,113)(H,89,94)(H,90,95)(H,91,121)(H,92,119)(H,93,120)(H,96,114)(H,97,116)(H,98,115)(H,99,122)(H,100,123)(H,101,125)(H,102,127)(H,103,124)(H,104,128)(H,105,126)(H,106,130)(H,107,129)(H,117,118)/t46-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,74-/m0/s1.

What are the key properties of 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid?

3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid has a molecular weight of 1841.04 g/mol, XLogP of -4.01, 26 rotatable bonds, 24 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,9S,12S,18S,21S,24S,27S,30S,33S,36S,39S,42S)-27-(2-amino-2-oxoethyl)-3-[(2-amino-2-oxoethyl)carbamoyl]-24-[(2S)-butan-2-yl]-18,30,33,42-tetrakis[(4-hydroxyphenyl)methyl]-36,39-bis(1H-imidazol-4-ylmethyl)-9,21-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-12-yl]propanoic acid is sourced from PubChem (CID 177379762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).