3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid

C89H116N16O27S3 — CID 163765225

About 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid

3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid (PubChem CID 163765225) has the molecular formula C89H116N16O27S3 and a molecular weight of 1938.19 g/mol. Its IUPAC name is 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid
• PubChem CID: 163765225
• Molecular Formula: C89H116N16O27S3
• Molecular Weight: 1938.19 g/mol
• Exact Mass: 1936.74
• IUPAC Name: 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid
• SMILES: C[C@H]1CSCC(=O)N2CCN3CCN(CC2)C(=O)CSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)CC(=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)C[C@H](C(N)=O)CSCC3=O
• InChI: InChI=1S/C89H116N16O27S3/c1-47-41-133-44-69(110)103-27-29-104-30-32-105(31-28-103)71(112)46-135-43-65(101-80(124)49(3)93-81(125)54(35-53-17-12-16-52-15-10-11-18-57(52)53)36-66(107)58(23-25-72(113)114)94-85(129)62(38-68(90)109)96-79(123)48(2)92-78(47)122)88(132)95-59(24-26-73(115)116)82(126)99-63(39-74(117)118)86(130)98-60(33-50-13-8-7-9-14-50)83(127)97-61(34-51-19-21-56(106)22-20-51)84(128)100-64(40-75(119)120)87(131)102-76(89(4,5)6)67(108)37-55(77(91)121)42-134-45-70(104)111/h7-22,47-49,54-55,58-65,76,106H,23-46H2,1-6H3,(H2,90,109)(H2,91,121)(H,92,122)(H,93,125)(H,94,129)(H,95,132)(H,96,123)(H,97,127)(H,98,130)(H,99,126)(H,100,128)(H,101,124)(H,102,131)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/t47-,48+,49+,54+,55-,58-,59-,60-,61-,62-,63-,64-,65-,76+/m0/s1
• InChIKey: FNITZSYBNZBNND-FFASRMSHSA-N
• XLogP: -2.46
• TPSA: 670.78 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1938.19
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid?

The IUPAC name of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid (CID 163765225) is 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid is C[C@H]1CSCC(=O)N2CCN3CCN(CC2)C(=O)CSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)CC(=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)C[C@H](C(N)=O)CSCC3=O.

What is the InChIKey of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid?

The InChIKey is FNITZSYBNZBNND-FFASRMSHSA-N. The full InChI is InChI=1S/C89H116N16O27S3/c1-47-41-133-44-69(110)103-27-29-104-30-32-105(31-28-103)71(112)46-135-43-65(101-80(124)49(3)93-81(125)54(35-53-17-12-16-52-15-10-11-18-57(52)53)36-66(107)58(23-25-72(113)114)94-85(129)62(38-68(90)109)96-79(123)48(2)92-78(47)122)88(132)95-59(24-26-73(115)116)82(126)99-63(39-74(117)118)86(130)98-60(33-50-13-8-7-9-14-50)83(127)97-61(34-51-19-21-56(106)22-20-51)84(128)100-64(40-75(119)120)87(131)102-76(89(4,5)6)67(108)37-55(77(91)121)42-134-45-70(104)111/h7-22,47-49,54-55,58-65,76,106H,23-46H2,1-6H3,(H2,90,109)(H2,91,121)(H,92,122)(H,93,125)(H,94,129)(H,95,132)(H,96,123)(H,97,127)(H,98,130)(H,99,126)(H,100,128)(H,101,124)(H,102,131)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/t47-,48+,49+,54+,55-,58-,59-,60-,61-,62-,63-,64-,65-,76+/m0/s1.

What are the key properties of 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid?

3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid has a molecular weight of 1938.19 g/mol, XLogP of -2.46, 19 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,12S,15S,18S,21S,24S,27S,30R,33R,36R,39S,42S,45R,48R)-42-(2-amino-2-oxoethyl)-21-benzyl-12-tert-butyl-9-carbamoyl-27-(2-carboxyethyl)-15,24-bis(carboxymethyl)-18-[(4-hydroxyphenyl)methyl]-33,45,48-trimethyl-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-1,4,13,16,19,22,25,28,31,34,40,43,46,53-tetradecazatricyclo[28.25.4.24,53]henhexacontan-39-yl]propanoic acid is sourced from PubChem (CID 163765225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).