3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid

C88H142N22O22S5 — CID 71528805

About 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid

3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid (PubChem CID 71528805) has the molecular formula C88H142N22O22S5 and a molecular weight of 2020.57 g/mol. Its IUPAC name is 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid
• PubChem CID: 71528805
• Molecular Formula: C88H142N22O22S5
• Molecular Weight: 2020.57 g/mol
• Exact Mass: 2018.93
• IUPAC Name: 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(C)C)[C@@H](C)SC[C@@H](NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)NCC(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS[C@@H]2C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCCCCCCN)CS[C@H]1C
• InChI: InChI=1S/C88H142N22O22S5/c1-15-45(10)68-85(129)97-54(25-26-65(114)115)77(121)103-61-39-136-48(13)70(110-81(125)59(37-134)101-83(127)66(43(6)7)107-80(124)57(31-50-32-92-53-24-20-19-23-51(50)53)96-63(112)33-93-74(118)58(35-111)100-73(117)52(90)36-133)87(131)99-56(30-42(4)5)79(123)109-71(88(132)108-68)49(14)137-40-62-82(126)95-46(11)72(116)102-60(75(119)91-28-22-18-16-17-21-27-89)38-135-47(12)69(105-64(113)34-94-76(61)120)86(130)98-55(29-41(2)3)78(122)106-67(44(8)9)84(128)104-62/h19-20,23-24,32,41-49,52,54-62,66-71,92,111,133-134H,15-18,21-22,25-31,33-40,89-90H2,1-14H3,(H,91,119)(H,93,118)(H,94,120)(H,95,126)(H,96,112)(H,97,129)(H,98,130)(H,99,131)(H,100,117)(H,101,127)(H,102,116)(H,103,121)(H,104,128)(H,105,113)(H,106,122)(H,107,124)(H,108,132)(H,109,123)(H,110,125)(H,114,115)/t45-,46-,47-,48+,49+,52-,54-,55-,56-,57-,58-,59-,60-,61+,62-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: KXBQKNSPAGBCPV-SOJCZDOGSA-N
• XLogP: -4.35
• TPSA: 678.26 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 28
• Rotatable Bonds: 36
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2020.57
LogP ≤ 5	-4.35
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?

The IUPAC name of 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid (CID 71528805) is 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(C)C)[C@@H](C)SC[C@@H](NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)NCC(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS[C@@H]2C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCCCCCCCN)CS[C@H]1C.

What is the InChIKey of 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?

The InChIKey is KXBQKNSPAGBCPV-SOJCZDOGSA-N. The full InChI is InChI=1S/C88H142N22O22S5/c1-15-45(10)68-85(129)97-54(25-26-65(114)115)77(121)103-61-39-136-48(13)70(110-81(125)59(37-134)101-83(127)66(43(6)7)107-80(124)57(31-50-32-92-53-24-20-19-23-51(50)53)96-63(112)33-93-74(118)58(35-111)100-73(117)52(90)36-133)87(131)99-56(30-42(4)5)79(123)109-71(88(132)108-68)49(14)137-40-62-82(126)95-46(11)72(116)102-60(75(119)91-28-22-18-16-17-21-27-89)38-135-47(12)69(105-64(113)34-94-76(61)120)86(130)98-55(29-41(2)3)78(122)106-67(44(8)9)84(128)104-62/h19-20,23-24,32,41-49,52,54-62,66-71,92,111,133-134H,15-18,21-22,25-31,33-40,89-90H2,1-14H3,(H,91,119)(H,93,118)(H,94,120)(H,95,126)(H,96,112)(H,97,129)(H,98,130)(H,99,131)(H,100,117)(H,101,127)(H,102,116)(H,103,121)(H,104,128)(H,105,113)(H,106,122)(H,107,124)(H,108,132)(H,109,123)(H,110,125)(H,114,115)/t45-,46-,47-,48+,49+,52-,54-,55-,56-,57-,58-,59-,60-,61+,62-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid?

3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid has a molecular weight of 2020.57 g/mol, XLogP of -4.35, 36 rotatable bonds, 26 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4R,5R,8S,11R,12R,15S,21R,22S,25R,28S,33S,36S,41S,44S)-25-(7-aminoheptylcarbamoyl)-11-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-44-[(2S)-butan-2-yl]-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontan-41-yl]propanoic acid is sourced from PubChem (CID 71528805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).