2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

C93H130N22O21 — CID 121279773

About 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (PubChem CID 121279773) has the molecular formula C93H130N22O21 and a molecular weight of 1892.20 g/mol. Its IUPAC name is 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 121279773
• Molecular Formula: C93H130N22O21
• Molecular Weight: 1892.20 g/mol
• Exact Mass: 1890.98
• IUPAC Name: 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CNCC(=O)N[C@@H](Cc2ccc(O)cc2)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)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C93H130N22O21/c1-11-13-24-72-86(129)102-62(35-51(3)4)82(125)108-69(81(124)99-45-77(95)119)44-96-46-78(120)101-66(37-54-29-31-58(117)32-30-54)89(132)110(8)53(7)80(123)105-68(41-76(94)118)92(135)115-34-20-28-74(115)88(131)104-64(40-57-43-97-50-100-57)84(127)106-65(36-52(5)6)91(134)114-33-19-27-73(114)87(130)103-63(38-55-42-98-61-23-17-15-21-59(55)61)83(126)109-70(49-116)85(128)107-67(90(133)112(10)75(25-14-12-2)93(136)111(72)9)39-56-47-113(48-79(121)122)71-26-18-16-22-60(56)71/h15-18,21-23,26,29-32,42-43,47,50-53,62-70,72-75,96,98,116-117H,11-14,19-20,24-25,27-28,33-41,44-46,48-49H2,1-10H3,(H2,94,118)(H2,95,119)(H,97,100)(H,99,124)(H,101,120)(H,102,129)(H,103,130)(H,104,131)(H,105,123)(H,106,127)(H,107,128)(H,108,125)(H,109,126)(H,121,122)/t53-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-/m0/s1
• InChIKey: MMBKWXBKZPIISO-JPMCYUAHSA-N
• XLogP: -1.70
• TPSA: 617.92 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1892.20
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (CID 121279773) is 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CNCC(=O)N[C@@H](Cc2ccc(O)cc2)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)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is MMBKWXBKZPIISO-JPMCYUAHSA-N. The full InChI is InChI=1S/C93H130N22O21/c1-11-13-24-72-86(129)102-62(35-51(3)4)82(125)108-69(81(124)99-45-77(95)119)44-96-46-78(120)101-66(37-54-29-31-58(117)32-30-54)89(132)110(8)53(7)80(123)105-68(41-76(94)118)92(135)115-34-20-28-74(115)88(131)104-64(40-57-43-97-50-100-57)84(127)106-65(36-52(5)6)91(134)114-33-19-27-73(114)87(130)103-63(38-55-42-98-61-23-17-15-21-59(55)61)83(126)109-70(49-116)85(128)107-67(90(133)112(10)75(25-14-12-2)93(136)111(72)9)39-56-47-113(48-79(121)122)71-26-18-16-22-60(56)71/h15-18,21-23,26,29-32,42-43,47,50-53,62-70,72-75,96,98,116-117H,11-14,19-20,24-25,27-28,33-41,44-46,48-49H2,1-10H3,(H2,94,118)(H2,95,119)(H,97,100)(H,99,124)(H,101,120)(H,102,129)(H,103,130)(H,104,131)(H,105,123)(H,106,127)(H,107,128)(H,108,125)(H,109,126)(H,121,122)/t53-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-/m0/s1.

What are the key properties of 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 1892.20 g/mol, XLogP of -1.70, 26 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 121279773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).