3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid

C89H118N20O28S3 — CID 166969694

About 3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid

3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid (PubChem CID 166969694) has the molecular formula C89H118N20O28S3 and a molecular weight of 2012.24 g/mol. Its IUPAC name is 3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid
• PubChem CID: 166969694
• Molecular Formula: C89H118N20O28S3
• Molecular Weight: 2012.24 g/mol
• Exact Mass: 2010.76
• IUPAC Name: 3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid
• SMILES: C[C@H](N)C(=O)N[C@H]1CSCC(=O)N2CCN3CCN(CC2)C(=O)CSC[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/C89H118N20O28S3/c1-45(90)75(124)104-63-40-139-43-67(113)108-29-27-107-28-30-109(32-31-108)68(114)44-140-41-64(105-77(126)47(3)93-80(129)58(35-51-17-12-16-50-15-10-11-18-53(50)51)100-78(127)54(23-25-69(115)116)95-83(132)59(36-65(91)111)97-76(125)46(2)94-86(63)135)87(136)96-55(24-26-70(117)118)79(128)101-60(37-71(119)120)84(133)99-56(33-48-13-8-7-9-14-48)81(130)98-57(34-49-19-21-52(110)22-20-49)82(131)102-61(38-72(121)122)85(134)106-73(89(4,5)6)88(137)103-62(74(92)123)39-138-42-66(107)112/h7-22,45-47,54-64,73,110H,23-44,90H2,1-6H3,(H2,91,111)(H2,92,123)(H,93,129)(H,94,135)(H,95,132)(H,96,136)(H,97,125)(H,98,130)(H,99,133)(H,100,127)(H,101,128)(H,102,131)(H,103,137)(H,104,124)(H,105,126)(H,106,134)(H,115,116)(H,117,118)(H,119,120)(H,121,122)/t45-,46+,47+,54-,55-,56-,57-,58-,59-,60-,61?,62-,63-,64-,73+/m0/s1
• InChIKey: VFFGHZQYHYHMAX-GGHYOTLJSA-N
• XLogP: -6.44
• TPSA: 749.96 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2012.24
LogP ≤ 5	-6.44
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid?

The IUPAC name of 3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid (CID 166969694) is 3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid is C[C@H](N)C(=O)N[C@H]1CSCC(=O)N2CCN3CCN(CC2)C(=O)CSC[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-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid?

The InChIKey is VFFGHZQYHYHMAX-GGHYOTLJSA-N. The full InChI is InChI=1S/C89H118N20O28S3/c1-45(90)75(124)104-63-40-139-43-67(113)108-29-27-107-28-30-109(32-31-108)68(114)44-140-41-64(105-77(126)47(3)93-80(129)58(35-51-17-12-16-50-15-10-11-18-53(50)51)100-78(127)54(23-25-69(115)116)95-83(132)59(36-65(91)111)97-76(125)46(2)94-86(63)135)87(136)96-55(24-26-70(117)118)79(128)101-60(37-71(119)120)84(133)99-56(33-48-13-8-7-9-14-48)81(130)98-57(34-49-19-21-52(110)22-20-49)82(131)102-61(38-72(121)122)85(134)106-73(89(4,5)6)88(137)103-62(74(92)123)39-138-42-66(107)112/h7-22,45-47,54-64,73,110H,23-44,90H2,1-6H3,(H2,91,111)(H2,92,123)(H,93,129)(H,94,135)(H,95,132)(H,96,136)(H,97,125)(H,98,130)(H,99,133)(H,100,127)(H,101,128)(H,102,131)(H,103,137)(H,104,124)(H,105,126)(H,106,134)(H,115,116)(H,117,118)(H,119,120)(H,121,122)/t45-,46+,47+,54-,55-,56-,57-,58-,59-,60-,61?,62-,63-,64-,73+/m0/s1.

What are the key properties of 3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid?

3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid has a molecular weight of 2012.24 g/mol, XLogP of -6.44, 21 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,12S,18S,21S,24S,27S,30R,33R,36S,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-48-[[(2S)-2-aminopropanoyl]amino]-21-benzyl-12-tert-butyl-9-carbamoyl-39-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45-dimethyl-36-(naphthalen-1-ylmethyl)-5,11,14,17,20,23,26,29,32,35,38,41,44,47,52,56-hexadecaoxo-7,50,58-trithia-1,4,10,13,16,19,22,25,28,31,34,37,40,43,46,53-hexadecazatricyclo[28.25.4.24,53]henhexacontan-27-yl]propanoic acid is sourced from PubChem (CID 166969694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).