3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid

C94H128N22O30S2 — CID 163791650

About 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid

3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid (PubChem CID 163791650) has the molecular formula C94H128N22O30S2 and a molecular weight of 2110.32 g/mol. Its IUPAC name is 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid
• PubChem CID: 163791650
• Molecular Formula: C94H128N22O30S2
• Molecular Weight: 2110.32 g/mol
• Exact Mass: 2108.86
• IUPAC Name: 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid
• SMILES: CC(C(=O)CCN)N(C)CC(=O)N[C@@H](C)C(=O)N[C@H]1CSCC(=O)N2CCN3CC(O)(C2)NC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSCC3=O
• InChI: InChI=1S/C94H128N22O30S2/c1-47(99-70(120)40-114(8)50(4)68(118)29-30-95)79(132)112-67-42-148-44-72(122)116-32-31-115-45-94(146,46-116)98-39-65(110-81(134)49(3)100-84(137)61(35-54-19-14-18-53-17-12-13-20-56(53)54)107-82(135)57(25-27-73(123)124)102-87(140)62(36-69(96)119)104-80(133)48(2)101-91(67)144)90(143)103-58(26-28-74(125)126)83(136)108-63(37-75(127)128)88(141)106-59(33-51-15-10-9-11-16-51)85(138)105-60(34-52-21-23-55(117)24-22-52)86(139)109-64(38-76(129)130)89(142)113-77(93(5,6)7)92(145)111-66(78(97)131)41-147-43-71(115)121/h9-24,47-50,57-67,77,98,117,146H,25-46,95H2,1-8H3,(H2,96,119)(H2,97,131)(H,99,120)(H,100,137)(H,101,144)(H,102,140)(H,103,143)(H,104,133)(H,105,138)(H,106,141)(H,107,135)(H,108,136)(H,109,139)(H,110,134)(H,111,145)(H,112,132)(H,113,142)(H,123,124)(H,125,126)(H,127,128)(H,129,130)/t47-,48+,49+,50?,57-,58-,59-,60-,61-,62-,63-,64?,65+,66-,67-,77+,94?/m0/s1
• InChIKey: MXHNASXBQABODF-IAAMEMSYSA-N
• XLogP: -8.33
• TPSA: 811.32 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2110.32
LogP ≤ 5	-8.33
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid?

The IUPAC name of 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid (CID 163791650) is 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid.

What is the SMILES notation for 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid?

The canonical SMILES for 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid is CC(C(=O)CCN)N(C)CC(=O)N[C@@H](C)C(=O)N[C@H]1CSCC(=O)N2CCN3CC(O)(C2)NC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSCC3=O.

What is the InChIKey of 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid?

The InChIKey is MXHNASXBQABODF-IAAMEMSYSA-N. The full InChI is InChI=1S/C94H128N22O30S2/c1-47(99-70(120)40-114(8)50(4)68(118)29-30-95)79(132)112-67-42-148-44-72(122)116-32-31-115-45-94(146,46-116)98-39-65(110-81(134)49(3)100-84(137)61(35-54-19-14-18-53-17-12-13-20-56(53)54)107-82(135)57(25-27-73(123)124)102-87(140)62(36-69(96)119)104-80(133)48(2)101-91(67)144)90(143)103-58(26-28-74(125)126)83(136)108-63(37-75(127)128)88(141)106-59(33-51-15-10-9-11-16-51)85(138)105-60(34-52-21-23-55(117)24-22-52)86(139)109-64(38-76(129)130)89(142)113-77(93(5,6)7)92(145)111-66(78(97)131)41-147-43-71(115)121/h9-24,47-50,57-67,77,98,117,146H,25-46,95H2,1-8H3,(H2,96,119)(H2,97,131)(H,99,120)(H,100,137)(H,101,144)(H,102,140)(H,103,143)(H,104,133)(H,105,138)(H,106,141)(H,107,135)(H,108,136)(H,109,139)(H,110,134)(H,111,145)(H,112,132)(H,113,142)(H,123,124)(H,125,126)(H,127,128)(H,129,130)/t47-,48+,49+,50?,57-,58-,59-,60-,61-,62-,63-,64?,65+,66-,67-,77+,94?/m0/s1.

What are the key properties of 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid?

3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid has a molecular weight of 2110.32 g/mol, XLogP of -8.33, 28 rotatable bonds, 25 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8R,11S,17S,20S,23S,26S,29R,32R,35S,38S,41S,44R,47R)-41-(2-amino-2-oxoethyl)-47-[[(2S)-2-[[2-[(5-amino-3-oxopentan-2-yl)-methylamino]acetyl]amino]propanoyl]amino]-20-benzyl-11-tert-butyl-8-carbamoyl-38-(2-carboxyethyl)-14,23-bis(carboxymethyl)-1-hydroxy-17-[(4-hydroxyphenyl)methyl]-32,44-dimethyl-35-(naphthalen-1-ylmethyl)-4,10,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecaoxo-6,49-dithia-3,9,12,15,18,21,24,27,30,33,36,39,42,45,52,54-hexadecazatricyclo[27.24.2.23,52]heptapentacontan-26-yl]propanoic acid is sourced from PubChem (CID 163791650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).