3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid

C82H119N23O26 — CID 52948651

About 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid

3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid (PubChem CID 52948651) has the molecular formula C82H119N23O26 and a molecular weight of 1842.99 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid
• PubChem CID: 52948651
• Molecular Formula: C82H119N23O26
• Molecular Weight: 1842.99 g/mol
• Exact Mass: 1841.87
• IUPAC Name: 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C82H119N23O26/c1-42-69(119)96-53(25-29-66(115)116)73(123)94-43(2)70(120)100-55(14-6-7-31-83)80(130)104-34-10-16-58(104)79(129)102-57(37-46-38-89-49-13-5-4-12-48(46)49)77(127)101-56(36-45-19-21-47(107)22-20-45)72(122)91-39-62(110)87-32-9-18-61(109)90-40-64(112)95-52(23-27-60(84)108)75(125)97-50(15-8-33-88-82(85)86)74(124)98-54(26-30-67(117)118)76(126)103-68(44(3)106)81(131)105-35-11-17-59(105)78(128)99-51(24-28-65(113)114)71(121)92-41-63(111)93-42/h4-5,12-13,19-22,38,42-44,50-59,68,89,106-107H,6-11,14-18,23-37,39-41,83H2,1-3H3,(H2,84,108)(H,87,110)(H,90,109)(H,91,122)(H,92,121)(H,93,111)(H,94,123)(H,95,112)(H,96,119)(H,97,125)(H,98,124)(H,99,128)(H,100,120)(H,101,127)(H,102,129)(H,103,126)(H,113,114)(H,115,116)(H,117,118)(H4,85,86,88)/t42-,43-,44-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,68-/m0/s1
• InChIKey: ZGTJFTDYLGXWPZ-UZEURFQMSA-N
• XLogP: -8.10
• TPSA: 776.28 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.99
LogP ≤ 5	-8.10
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid (CID 52948651) is 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid?

The InChIKey is ZGTJFTDYLGXWPZ-UZEURFQMSA-N. The full InChI is InChI=1S/C82H119N23O26/c1-42-69(119)96-53(25-29-66(115)116)73(123)94-43(2)70(120)100-55(14-6-7-31-83)80(130)104-34-10-16-58(104)79(129)102-57(37-46-38-89-49-13-5-4-12-48(46)49)77(127)101-56(36-45-19-21-47(107)22-20-45)72(122)91-39-62(110)87-32-9-18-61(109)90-40-64(112)95-52(23-27-60(84)108)75(125)97-50(15-8-33-88-82(85)86)74(124)98-54(26-30-67(117)118)76(126)103-68(44(3)106)81(131)105-35-11-17-59(105)78(128)99-51(24-28-65(113)114)71(121)92-41-63(111)93-42/h4-5,12-13,19-22,38,42-44,50-59,68,89,106-107H,6-11,14-18,23-37,39-41,83H2,1-3H3,(H2,84,108)(H,87,110)(H,90,109)(H,91,122)(H,92,121)(H,93,111)(H,94,123)(H,95,112)(H,96,119)(H,97,125)(H,98,124)(H,99,128)(H,100,120)(H,101,127)(H,102,129)(H,103,126)(H,113,114)(H,115,116)(H,117,118)(H4,85,86,88)/t42-,43-,44-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,68-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid?

3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid has a molecular weight of 1842.99 g/mol, XLogP of -8.10, 25 rotatable bonds, 26 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,50S,53S,56S)-3-(4-aminobutyl)-36-(3-amino-3-oxopropyl)-33-(3-carbamimidamidopropyl)-18,30-bis(2-carboxyethyl)-27-[(1S)-1-hydroxyethyl]-50-[(4-hydroxyphenyl)methyl]-53-(1H-indol-3-ylmethyl)-6,12-dimethyl-2,5,8,11,14,17,20,26,29,32,35,38,41,46,49,52,55-heptadecaoxo-1,4,7,10,13,16,19,25,28,31,34,37,40,45,48,51,54-heptadecazatricyclo[54.3.0.021,25]nonapentacontan-9-yl]propanoic acid is sourced from PubChem (CID 52948651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).