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

C97H125N15O26S3 — CID 161147914

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

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl(5-oxohexanoyl)amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid (PubChem CID 161147914) has the molecular formula C97H125N15O26S3 and a molecular weight of 2013.35 g/mol. Its IUPAC name is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl(5-oxohexanoyl)amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl(5-oxohexanoyl)amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
• PubChem CID: 161147914
• Molecular Formula: C97H125N15O26S3
• Molecular Weight: 2013.35 g/mol
• Exact Mass: 2011.81
• IUPAC Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl(5-oxohexanoyl)amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
• SMILES: CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CCCC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C97H125N15O26S3/c1-10-67-90(132)108-72(42-82(123)124)94(136)107-69(35-55-19-12-11-13-20-55)91(133)106-70(36-56-26-28-65(114)29-27-56)92(134)109-73(43-83(125)126)95(137)111-84(97(6,7)8)77(117)39-63(85(99)127)48-139-45-57-32-58-34-59(33-57)47-141-50-74(96(138)103-67)110-87(129)54(5)101-88(130)62(37-61-23-17-22-60-21-14-15-24-66(60)61)38-76(116)68(30-31-81(121)122)104-93(135)71(41-78(98)118)105-86(128)53(4)102-89(131)64(49-140-46-58)40-75(115)52(3)100-79(119)44-112(9)80(120)25-16-18-51(2)113/h11-15,17,19-24,26-29,32-34,52-54,62-64,67-74,84,114H,10,16,18,25,30-31,35-50H2,1-9H3,(H2,98,118)(H2,99,127)(H,100,119)(H,101,130)(H,102,131)(H,103,138)(H,104,135)(H,105,128)(H,106,133)(H,107,136)(H,108,132)(H,109,134)(H,110,129)(H,111,137)(H,121,122)(H,123,124)(H,125,126)/t52-,53+,54+,62+,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,84+/m0/s1
• InChIKey: KSYXHPHEOLXOMN-GOUNNURLSA-N
• XLogP: 1.45
• TPSA: 656.10 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2013.35
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

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

The IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl(5-oxohexanoyl)amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid (CID 161147914) is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl(5-oxohexanoyl)amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid.

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

The canonical SMILES for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl(5-oxohexanoyl)amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid is CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CCCC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.

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

The InChIKey is KSYXHPHEOLXOMN-GOUNNURLSA-N. The full InChI is InChI=1S/C97H125N15O26S3/c1-10-67-90(132)108-72(42-82(123)124)94(136)107-69(35-55-19-12-11-13-20-55)91(133)106-70(36-56-26-28-65(114)29-27-56)92(134)109-73(43-83(125)126)95(137)111-84(97(6,7)8)77(117)39-63(85(99)127)48-139-45-57-32-58-34-59(33-57)47-141-50-74(96(138)103-67)110-87(129)54(5)101-88(130)62(37-61-23-17-22-60-21-14-15-24-66(60)61)38-76(116)68(30-31-81(121)122)104-93(135)71(41-78(98)118)105-86(128)53(4)102-89(131)64(49-140-46-58)40-75(115)52(3)100-79(119)44-112(9)80(120)25-16-18-51(2)113/h11-15,17,19-24,26-29,32-34,52-54,62-64,67-74,84,114H,10,16,18,25,30-31,35-50H2,1-9H3,(H2,98,118)(H2,99,127)(H,100,119)(H,101,130)(H,102,131)(H,103,138)(H,104,135)(H,105,128)(H,106,133)(H,107,136)(H,108,132)(H,109,134)(H,110,129)(H,111,137)(H,121,122)(H,123,124)(H,125,126)/t52-,53+,54+,62+,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,84+/m0/s1.

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

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl(5-oxohexanoyl)amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid has a molecular weight of 2013.35 g/mol, XLogP of 1.45, 27 rotatable bonds, 18 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,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl(5-oxohexanoyl)amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid is sourced from PubChem (CID 161147914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).