3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid

C91H124N22O22S — CID 123452004

About 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid

3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid (PubChem CID 123452004) has the molecular formula C91H124N22O22S and a molecular weight of 1910.19 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid
• PubChem CID: 123452004
• Molecular Formula: C91H124N22O22S
• Molecular Weight: 1910.19 g/mol
• Exact Mass: 1908.90
• IUPAC Name: 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid
• SMILES: CCCCC1C(=O)N(C)C(CCCC)C(=O)NC(CCCN)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCCCC2C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(=O)O)C(=O)N2CC(O)CC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C91H124N22O22S/c1-5-7-22-69-83(127)101-60(21-15-32-92)79(123)108-68(78(122)98-44-75(94)118)47-136-48-76(119)100-64(35-50-26-28-54(115)29-27-50)89(133)111-33-14-13-24-70(111)85(129)106-66(40-74(93)117)90(134)112-34-16-25-71(112)84(128)104-63(38-53-43-95-49-99-53)81(125)102-61(30-31-77(120)121)88(132)113-45-55(116)39-73(113)86(130)103-62(36-51-41-96-58-19-11-9-17-56(51)58)80(124)107-67(46-114)82(126)105-65(37-52-42-97-59-20-12-10-18-57(52)59)87(131)110(4)72(23-8-6-2)91(135)109(69)3/h9-12,17-20,26-29,41-43,49,55,60-73,96-97,114-116H,5-8,13-16,21-25,30-40,44-48,92H2,1-4H3,(H2,93,117)(H2,94,118)(H,95,99)(H,98,122)(H,100,119)(H,101,127)(H,102,125)(H,103,130)(H,104,128)(H,105,126)(H,106,129)(H,107,124)(H,108,123)(H,120,121)
• InChIKey: WXZAIONHQXWWJO-UHFFFAOYSA-N
• XLogP: -3.10
• TPSA: 663.00 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.19
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The IUPAC name of 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid (CID 123452004) is 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid.

What is the SMILES notation for 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The canonical SMILES for 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid is CCCCC1C(=O)N(C)C(CCCC)C(=O)NC(CCCN)C(=O)NC(C(=O)NCC(N)=O)CSCC(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCCCC2C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CCC(=O)O)C(=O)N2CC(O)CC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CO)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

The InChIKey is WXZAIONHQXWWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H124N22O22S/c1-5-7-22-69-83(127)101-60(21-15-32-92)79(123)108-68(78(122)98-44-75(94)118)47-136-48-76(119)100-64(35-50-26-28-54(115)29-27-50)89(133)111-33-14-13-24-70(111)85(129)106-66(40-74(93)117)90(134)112-34-16-25-71(112)84(128)104-63(38-53-43-95-49-99-53)81(125)102-61(30-31-77(120)121)88(132)113-45-55(116)39-73(113)86(130)103-62(36-51-41-96-58-19-11-9-17-56(51)58)80(124)107-67(46-114)82(126)105-65(37-52-42-97-59-20-12-10-18-57(52)59)87(131)110(4)72(23-8-6-2)91(135)109(69)3/h9-12,17-20,26-29,41-43,49,55,60-73,96-97,114-116H,5-8,13-16,21-25,30-40,44-48,92H2,1-4H3,(H2,93,117)(H2,94,118)(H,95,99)(H,98,122)(H,100,119)(H,101,127)(H,102,125)(H,103,130)(H,104,128)(H,105,126)(H,106,129)(H,107,124)(H,108,123)(H,120,121).

What are the key properties of 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid?

3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid has a molecular weight of 1910.19 g/mol, XLogP of -3.10, 26 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-amino-2-oxoethyl)-43-[(2-amino-2-oxoethyl)carbamoyl]-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-16-yl]propanoic acid is sourced from PubChem (CID 123452004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).