3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid

C96H152N24O25S2 — CID 162093194

About 3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid

3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid (PubChem CID 162093194) has the molecular formula C96H152N24O25S2 and a molecular weight of 2106.55 g/mol. Its IUPAC name is 3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid
• PubChem CID: 162093194
• Molecular Formula: C96H152N24O25S2
• Molecular Weight: 2106.55 g/mol
• Exact Mass: 2105.08
• IUPAC Name: 3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[C@@H](C)NC(C)=O)CSCS[C@@H](C(=O)C[C@@H](C)C(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C96H152N24O25S2/c1-16-48(6)78-92(144)111-63(28-32-77(130)131)70(123)29-31-76(129)120-35-21-26-69(120)91(143)118-79(56(14)121)93(145)116-67(37-47(4)5)89(141)112-64(25-20-34-104-96(101)102)86(138)113-65(27-30-75(97)128)87(139)115-68(40-59-43-105-62-24-18-17-23-61(59)62)90(142)114-66(36-46(2)3)88(140)110-54(12)82(134)107-53(11)72(125)41-58(22-19-33-103-95(99)100)84(136)108-52(10)71(124)39-50(8)81(133)119-94(74(127)38-49(7)80(98)132)147-45-146-44-60(42-73(126)51(9)106-57(15)122)85(137)109-55(13)83(135)117-78/h17-18,23-24,43,46-56,58,60,63-69,78-79,94,105,121H,16,19-22,25-42,44-45H2,1-15H3,(H2,97,128)(H2,98,132)(H,106,122)(H,107,134)(H,108,136)(H,109,137)(H,110,140)(H,111,144)(H,112,141)(H,113,138)(H,114,142)(H,115,139)(H,116,145)(H,117,135)(H,118,143)(H,119,133)(H,130,131)(H4,99,100,103)(H4,101,102,104)/t48-,49+,50+,51+,52-,53-,54-,55-,56+,58+,60-,63-,64-,65-,66-,67-,68-,69-,78-,79-,94-/m0/s1
• InChIKey: ZDWSWVIRDTUPSB-IHPSHTPDSA-N
• XLogP: -2.65
• TPSA: 796.36 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2106.55
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	28

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-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid?

The IUPAC name of 3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid (CID 162093194) is 3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid.

What is the SMILES notation for 3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid?

The canonical SMILES for 3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1CC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[C@@H](C)NC(C)=O)CSCS[C@@H](C(=O)C[C@@H](C)C(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC1=O.

What is the InChIKey of 3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid?

The InChIKey is ZDWSWVIRDTUPSB-IHPSHTPDSA-N. The full InChI is InChI=1S/C96H152N24O25S2/c1-16-48(6)78-92(144)111-63(28-32-77(130)131)70(123)29-31-76(129)120-35-21-26-69(120)91(143)118-79(56(14)121)93(145)116-67(37-47(4)5)89(141)112-64(25-20-34-104-96(101)102)86(138)113-65(27-30-75(97)128)87(139)115-68(40-59-43-105-62-24-18-17-23-61(59)62)90(142)114-66(36-46(2)3)88(140)110-54(12)82(134)107-53(11)72(125)41-58(22-19-33-103-95(99)100)84(136)108-52(10)71(124)39-50(8)81(133)119-94(74(127)38-49(7)80(98)132)147-45-146-44-60(42-73(126)51(9)106-57(15)122)85(137)109-55(13)83(135)117-78/h17-18,23-24,43,46-56,58,60,63-69,78-79,94,105,121H,16,19-22,25-42,44-45H2,1-15H3,(H2,97,128)(H2,98,132)(H,106,122)(H,107,134)(H,108,136)(H,109,137)(H,110,140)(H,111,144)(H,112,141)(H,113,138)(H,114,142)(H,115,139)(H,116,145)(H,117,135)(H,118,143)(H,119,133)(H,130,131)(H4,99,100,103)(H4,101,102,104)/t48-,49+,50+,51+,52-,53-,54-,55-,56+,58+,60-,63-,64-,65-,66-,67-,68-,69-,78-,79-,94-/m0/s1.

What are the key properties of 3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid?

3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid has a molecular weight of 2106.55 g/mol, XLogP of -2.65, 31 rotatable bonds, 25 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S,9S,12S,15R,20S,23R,26S,29R,32S,35S,38S,41S,44S,47S,50S,53S,56S)-15-[(3R)-3-acetamido-2-oxobutyl]-20-[(3R)-4-amino-3-methyl-4-oxobutanoyl]-44-(3-amino-3-oxopropyl)-9-[(2S)-butan-2-yl]-29,47-bis(3-carbamimidamidopropyl)-53-[(1R)-1-hydroxyethyl]-41-(1H-indol-3-ylmethyl)-12,23,26,32,35-pentamethyl-38,50-bis(2-methylpropyl)-2,5,8,11,14,22,25,28,31,34,37,40,43,46,49,52,55-heptadecaoxo-17,19-dithia-1,7,10,13,21,27,33,36,39,42,45,48,51,54-tetradecazabicyclo[54.3.0]nonapentacontan-6-yl]propanoic acid is sourced from PubChem (CID 162093194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).