3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid

C94H131N23O21S — CID 157415487

About 3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid

3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid (PubChem CID 157415487) has the molecular formula C94H131N23O21S and a molecular weight of 1951.29 g/mol. Its IUPAC name is 3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid
• PubChem CID: 157415487
• Molecular Formula: C94H131N23O21S
• Molecular Weight: 1951.29 g/mol
• Exact Mass: 1949.96
• IUPAC Name: 3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CCCC)N(C)C(=O)[C@@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC(=O)C2CCCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C94H131N23O21S/c1-5-7-24-72-85(130)106-64(23-16-35-100-94(97)98)83(128)112-71(82(127)103-47-78(96)122)50-139-51-79(123)105-69(38-53-28-30-58(119)31-29-53)92(137)115-36-14-13-26-73(115)86(131)108-66(32-33-80(124)125)90(135)116-37-17-27-74(116)87(132)110-68(42-57-46-99-52-104-57)84(129)107-65(22-15-34-95)91(136)117-48-59(120)43-76(117)88(133)109-67(39-54-44-101-62-20-11-9-18-60(54)62)77(121)41-56(49-118)81(126)111-70(40-55-45-102-63-21-12-10-19-61(55)63)89(134)114(4)75(25-8-6-2)93(138)113(72)3/h9-12,18-21,28-31,44-46,52,56,59,64-76,101-102,118-120H,5-8,13-17,22-27,32-43,47-51,95H2,1-4H3,(H2,96,122)(H,99,104)(H,103,127)(H,105,123)(H,106,130)(H,107,129)(H,108,131)(H,109,133)(H,110,132)(H,111,126)(H,112,128)(H,124,125)(H4,97,98,100)/t56-,59+,64-,65-,66+,67+,68+,69-,70-,71+,72+,73?,74-,75+,76?/m0/s1
• InChIKey: BOUJLGVAIQXZSC-JGAXIWDOSA-N
• XLogP: -1.62
• TPSA: 669.78 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1951.29
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

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-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid?

The IUPAC name of 3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid (CID 157415487) is 3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid?

The canonical SMILES for 3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](CCCC)N(C)C(=O)[C@@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC(=O)C2CCCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of 3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid?

The InChIKey is BOUJLGVAIQXZSC-JGAXIWDOSA-N. The full InChI is InChI=1S/C94H131N23O21S/c1-5-7-24-72-85(130)106-64(23-16-35-100-94(97)98)83(128)112-71(82(127)103-47-78(96)122)50-139-51-79(123)105-69(38-53-28-30-58(119)31-29-53)92(137)115-36-14-13-26-73(115)86(131)108-66(32-33-80(124)125)90(135)116-37-17-27-74(116)87(132)110-68(42-57-46-99-52-104-57)84(129)107-65(22-15-34-95)91(136)117-48-59(120)43-76(117)88(133)109-67(39-54-44-101-62-20-11-9-18-60(54)62)77(121)41-56(49-118)81(126)111-70(40-55-45-102-63-21-12-10-19-61(55)63)89(134)114(4)75(25-8-6-2)93(138)113(72)3/h9-12,18-21,28-31,44-46,52,56,59,64-76,101-102,118-120H,5-8,13-17,22-27,32-43,47-51,95H2,1-4H3,(H2,96,122)(H,99,104)(H,103,127)(H,105,123)(H,106,130)(H,107,129)(H,108,131)(H,109,133)(H,110,132)(H,111,126)(H,112,128)(H,124,125)(H4,97,98,100)/t56-,59+,64-,65-,66+,67+,68+,69-,70-,71+,72+,73?,74-,75+,76?/m0/s1.

What are the key properties of 3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid?

3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid has a molecular weight of 1951.29 g/mol, XLogP of -1.62, 28 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,10S,13R,16S,20R,25R,28S,31S,34R,37R,40S,43S,49S)-43-[(2-amino-2-oxoethyl)carbamoyl]-16-(3-aminopropyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-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-3,6,12,15,18,24,30,33,36,39,42,48,51-tridecazatetracyclo[49.4.0.06,10.018,22]pentapentacontan-4-yl]propanoic acid is sourced from PubChem (CID 157415487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).