2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid

C88H121N21O20S — CID 134213842

About 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid

2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid (PubChem CID 134213842) has the molecular formula C88H121N21O20S and a molecular weight of 1825.13 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid
• PubChem CID: 134213842
• Molecular Formula: C88H121N21O20S
• Molecular Weight: 1825.13 g/mol
• Exact Mass: 1823.88
• IUPAC Name: 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C88H121N21O20S/c1-10-12-28-68-82(123)100-62(40-75(115)116)81(122)104-67(77(118)94-44-72(90)112)46-130-47-74(114)97-64(35-51-22-15-14-16-23-51)85(126)106(7)50(5)76(117)101-66(39-71(89)111)87(128)109-32-21-30-69(109)83(124)99-61(38-54-43-91-48-95-54)80(121)102-63(34-49(3)4)84(125)105(6)45-73(113)96-60(36-52-41-92-57-26-19-17-24-55(52)57)79(120)98-59(31-33-110)78(119)103-65(37-53-42-93-58-27-20-18-25-56(53)58)86(127)108(9)70(29-13-11-2)88(129)107(68)8/h14-20,22-27,41-43,48-50,59-70,92-93,110H,10-13,21,28-40,44-47H2,1-9H3,(H2,89,111)(H2,90,112)(H,91,95)(H,94,118)(H,96,113)(H,97,114)(H,98,120)(H,99,124)(H,100,123)(H,101,117)(H,102,121)(H,103,119)(H,104,122)(H,115,116)/t50-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
• InChIKey: LXUQHSZOPNVRBA-GKTKKWNJSA-N
• XLogP: -1.54
• TPSA: 596.52 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1825.13
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid (CID 134213842) is 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid?

The InChIKey is LXUQHSZOPNVRBA-GKTKKWNJSA-N. The full InChI is InChI=1S/C88H121N21O20S/c1-10-12-28-68-82(123)100-62(40-75(115)116)81(122)104-67(77(118)94-44-72(90)112)46-130-47-74(114)97-64(35-51-22-15-14-16-23-51)85(126)106(7)50(5)76(117)101-66(39-71(89)111)87(128)109-32-21-30-69(109)83(124)99-61(38-54-43-91-48-95-54)80(121)102-63(34-49(3)4)84(125)105(6)45-73(113)96-60(36-52-41-92-57-26-19-17-24-55(52)57)79(120)98-59(31-33-110)78(119)103-65(37-53-42-93-58-27-20-18-25-56(53)58)86(127)108(9)70(29-13-11-2)88(129)107(68)8/h14-20,22-27,41-43,48-50,59-70,92-93,110H,10-13,21,28-40,44-47H2,1-9H3,(H2,89,111)(H2,90,112)(H,91,95)(H,94,118)(H,96,113)(H,97,114)(H,98,120)(H,99,124)(H,100,123)(H,101,117)(H,102,121)(H,103,119)(H,104,122)(H,115,116)/t50-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid?

2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid has a molecular weight of 1825.13 g/mol, XLogP of -1.54, 25 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-3-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-9-benzyl-21,24-dibutyl-30-(2-hydroxyethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontan-18-yl]acetic acid is sourced from PubChem (CID 134213842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).