3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid

C89H114N18O26S3 — CID 171576435

About 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid

3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid (PubChem CID 171576435) has the molecular formula C89H114N18O26S3 and a molecular weight of 1948.19 g/mol. Its IUPAC name is 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid
• PubChem CID: 171576435
• Molecular Formula: C89H114N18O26S3
• Molecular Weight: 1948.19 g/mol
• Exact Mass: 1946.73
• IUPAC Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid
• SMILES: CNCC(=O)N[C@@H](C)C(=O)N[C@H]1CSCc2cc3cc(c2)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)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSC3
• InChI: InChI=1S/C89H114N18O26S3/c1-44(93-68(110)37-92-7)75(120)105-65-42-135-39-50-28-49-29-51(30-50)40-136-43-66(106-77(122)46(3)94-80(125)60(33-53-18-13-17-52-16-11-12-19-55(52)53)101-78(123)56(24-26-69(111)112)96-83(128)61(34-67(90)109)98-76(121)45(2)95-86(65)131)87(132)97-57(25-27-70(113)114)79(124)102-62(35-71(115)116)84(129)100-58(31-47-14-9-8-10-15-47)81(126)99-59(32-48-20-22-54(108)23-21-48)82(127)103-63(36-72(117)118)85(130)107-73(89(4,5)6)88(133)104-64(74(91)119)41-134-38-49/h8-23,28-30,44-46,56-66,73,92,108H,24-27,31-43H2,1-7H3,(H2,90,109)(H2,91,119)(H,93,110)(H,94,125)(H,95,131)(H,96,128)(H,97,132)(H,98,121)(H,99,126)(H,100,129)(H,101,123)(H,102,124)(H,103,127)(H,104,133)(H,105,120)(H,106,122)(H,107,130)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/t44-,45+,46+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,73+/m0/s1
• InChIKey: NHPSUZLOMSPOIR-UDVRRUQISA-N
• XLogP: -3.36
• TPSA: 704.14 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1948.19
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

The IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid (CID 171576435) is 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid.

What is the SMILES notation for 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

The canonical SMILES for 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid is CNCC(=O)N[C@@H](C)C(=O)N[C@H]1CSCc2cc3cc(c2)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)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSC3.

What is the InChIKey of 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

The InChIKey is NHPSUZLOMSPOIR-UDVRRUQISA-N. The full InChI is InChI=1S/C89H114N18O26S3/c1-44(93-68(110)37-92-7)75(120)105-65-42-135-39-50-28-49-29-51(30-50)40-136-43-66(106-77(122)46(3)94-80(125)60(33-53-18-13-17-52-16-11-12-19-55(52)53)101-78(123)56(24-26-69(111)112)96-83(128)61(34-67(90)109)98-76(121)45(2)95-86(65)131)87(132)97-57(25-27-70(113)114)79(124)102-62(35-71(115)116)84(129)100-58(31-47-14-9-8-10-15-47)81(126)99-59(32-48-20-22-54(108)23-21-48)82(127)103-63(36-72(117)118)85(130)107-73(89(4,5)6)88(133)104-64(74(91)119)41-134-38-49/h8-23,28-30,44-46,56-66,73,92,108H,24-27,31-43H2,1-7H3,(H2,90,109)(H2,91,119)(H,93,110)(H,94,125)(H,95,131)(H,96,128)(H,97,132)(H,98,121)(H,99,126)(H,100,129)(H,101,123)(H,102,124)(H,103,127)(H,104,133)(H,105,120)(H,106,122)(H,107,130)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/t44-,45+,46+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,73+/m0/s1.

What are the key properties of 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid has a molecular weight of 1948.19 g/mol, XLogP of -3.36, 24 rotatable bonds, 23 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,10S,13S,16S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid is sourced from PubChem (CID 171576435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).