3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid

C86H108N18O26S3 — CID 155646542

About 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid

3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid (PubChem CID 155646542) has the molecular formula C86H108N18O26S3 and a molecular weight of 1906.11 g/mol. Its IUPAC name is 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid
• PubChem CID: 155646542
• Molecular Formula: C86H108N18O26S3
• Molecular Weight: 1906.11 g/mol
• Exact Mass: 1904.68
• IUPAC Name: 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid
• SMILES: CNCC(=O)N[C@@H](C)C(=O)N[C@H]1CSc2cc3cc(c2)SC[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)CS3
• InChI: InChI=1S/C86H108N18O26S3/c1-41(90-65(107)37-89-7)72(117)102-62-39-132-50-31-49-32-51(33-50)133-40-63(103-74(119)43(3)91-77(122)57(30-47-18-13-17-46-16-11-12-19-52(46)47)98-75(120)53(24-26-66(108)109)93-80(125)58(34-64(87)106)95-73(118)42(2)92-83(62)128)84(129)94-54(25-27-67(110)111)76(121)99-59(35-68(112)113)81(126)97-55(28-44-14-9-8-10-15-44)78(123)96-56(29-45-20-22-48(105)23-21-45)79(124)100-60(36-69(114)115)82(127)104-70(86(4,5)6)85(130)101-61(38-131-49)71(88)116/h8-23,31-33,41-43,53-63,70,89,105H,24-30,34-40H2,1-7H3,(H2,87,106)(H2,88,116)(H,90,107)(H,91,122)(H,92,128)(H,93,125)(H,94,129)(H,95,118)(H,96,123)(H,97,126)(H,98,120)(H,99,121)(H,100,124)(H,101,130)(H,102,117)(H,103,119)(H,104,127)(H,108,109)(H,110,111)(H,112,113)(H,114,115)/t41-,42+,43+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70+/m0/s1
• InChIKey: SAPLIIWQYCJANT-WIGSOZRLSA-N
• XLogP: -3.79
• TPSA: 704.14 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.11
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid?

The IUPAC name of 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid (CID 155646542) is 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid.

What is the SMILES notation for 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid?

The canonical SMILES for 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid is CNCC(=O)N[C@@H](C)C(=O)N[C@H]1CSc2cc3cc(c2)SC[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)CS3.

What is the InChIKey of 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid?

The InChIKey is SAPLIIWQYCJANT-WIGSOZRLSA-N. The full InChI is InChI=1S/C86H108N18O26S3/c1-41(90-65(107)37-89-7)72(117)102-62-39-132-50-31-49-32-51(33-50)133-40-63(103-74(119)43(3)91-77(122)57(30-47-18-13-17-46-16-11-12-19-52(46)47)98-75(120)53(24-26-66(108)109)93-80(125)58(34-64(87)106)95-73(118)42(2)92-83(62)128)84(129)94-54(25-27-67(110)111)76(121)99-59(35-68(112)113)81(126)97-55(28-44-14-9-8-10-15-44)78(123)96-56(29-45-20-22-48(105)23-21-45)79(124)100-60(36-69(114)115)82(127)104-70(86(4,5)6)85(130)101-61(38-131-49)71(88)116/h8-23,31-33,41-43,53-63,70,89,105H,24-30,34-40H2,1-7H3,(H2,87,106)(H2,88,116)(H,90,107)(H,91,122)(H,92,128)(H,93,125)(H,94,129)(H,95,118)(H,96,123)(H,97,126)(H,98,120)(H,99,121)(H,100,124)(H,101,130)(H,102,117)(H,103,119)(H,104,127)(H,108,109)(H,110,111)(H,112,113)(H,114,115)/t41-,42+,43+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70+/m0/s1.

What are the key properties of 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid?

3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid has a molecular weight of 1906.11 g/mol, XLogP of -3.79, 24 rotatable bonds, 23 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,9S,12S,15S,18S,21S,24S,27R,30R,33S,36S,39S,42R,45R)-39-(2-amino-2-oxoethyl)-18-benzyl-9-tert-butyl-6-carbamoyl-36-(2-carboxyethyl)-12,21-bis(carboxymethyl)-15-[(4-hydroxyphenyl)methyl]-30,42-dimethyl-45-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]-33-(naphthalen-1-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecaoxo-4,47,50-trithia-7,10,13,16,19,22,25,28,31,34,37,40,43-tridecazatricyclo[25.22.2.13,48]dopentaconta-1(49),2,48(52)-trien-24-yl]propanoic acid is sourced from PubChem (CID 155646542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).