benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate

C124H167N25O18S2 — CID 170257218

About benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate

benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate (PubChem CID 170257218) has the molecular formula C124H167N25O18S2 and a molecular weight of 2359.99 g/mol. Its IUPAC name is benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate.

Molecular Properties

• Compound Name: benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate
• PubChem CID: 170257218
• Molecular Formula: C124H167N25O18S2
• Molecular Weight: 2359.99 g/mol
• Exact Mass: 2358.24
• IUPAC Name: benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate
• SMILES: CCCCCCC(C)c1ccc(C[C@@H](N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCN(N)/C2=C(\N)c3ccccc3CN(C(C)(CCCCC)C(=O)OCc3ccccc3)c3ccccc32)C(N)=O)cc1
• InChI: InChI=1S/C124H167N25O18S2/c1-8-10-12-14-32-78(3)83-51-47-80(48-52-83)64-93(126)114(157)143-102(67-86-70-133-95-41-23-20-37-90(86)95)120(163)146-103(68-87-71-130-77-137-87)122(165)147-60-30-45-105(147)121(164)145-101(66-85-69-132-94-40-22-19-36-89(85)94)118(161)138-79(4)113(156)140-98(55-62-168-6)116(159)142-99(56-63-169-7)117(160)144-100(65-81-49-53-88(150)54-50-81)119(162)141-97(43-25-28-58-125)115(158)136-73-108(153)134-72-107(152)135-74-109(154)139-96(112(128)155)42-26-29-59-131-106(151)46-31-61-149(129)111-92-39-21-24-44-104(92)148(75-84-35-17-18-38-91(84)110(111)127)124(5,57-27-11-9-2)123(166)167-76-82-33-15-13-16-34-82/h13,15-24,33-41,44,47-54,69-71,77-79,93,96-103,105,132-133,150H,8-12,14,25-32,42-43,45-46,55-68,72-76,125-127,129H2,1-7H3,(H2,128,155)(H,130,137)(H,131,151)(H,134,153)(H,135,152)(H,136,158)(H,138,161)(H,139,154)(H,140,156)(H,141,162)(H,142,159)(H,143,157)(H,144,160)(H,145,164)(H,146,163)/b111-110-/t78?,79-,93-,96+,97-,98-,99-,100-,101-,102-,103-,105-,124?/m1/s1
• InChIKey: NACXCZOILCBAER-CNTKDFLDSA-N
• XLogP: 7.97
• TPSA: 659.05 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 27
• Rotatable Bonds: 70
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2359.99
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate?

The IUPAC name of benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate (CID 170257218) is benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate.

What is the SMILES notation for benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate?

The canonical SMILES for benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate is CCCCCCC(C)c1ccc(C[C@@H](N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCN(N)/C2=C(\N)c3ccccc3CN(C(C)(CCCCC)C(=O)OCc3ccccc3)c3ccccc32)C(N)=O)cc1.

What is the InChIKey of benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate?

The InChIKey is NACXCZOILCBAER-CNTKDFLDSA-N. The full InChI is InChI=1S/C124H167N25O18S2/c1-8-10-12-14-32-78(3)83-51-47-80(48-52-83)64-93(126)114(157)143-102(67-86-70-133-95-41-23-20-37-90(86)95)120(163)146-103(68-87-71-130-77-137-87)122(165)147-60-30-45-105(147)121(164)145-101(66-85-69-132-94-40-22-19-36-89(85)94)118(161)138-79(4)113(156)140-98(55-62-168-6)116(159)142-99(56-63-169-7)117(160)144-100(65-81-49-53-88(150)54-50-81)119(162)141-97(43-25-28-58-125)115(158)136-73-108(153)134-72-107(152)135-74-109(154)139-96(112(128)155)42-26-29-59-131-106(151)46-31-61-149(129)111-92-39-21-24-44-104(92)148(75-84-35-17-18-38-91(84)110(111)127)124(5,57-27-11-9-2)123(166)167-76-82-33-15-13-16-34-82/h13,15-24,33-41,44,47-54,69-71,77-79,93,96-103,105,132-133,150H,8-12,14,25-32,42-43,45-46,55-68,72-76,125-127,129H2,1-7H3,(H2,128,155)(H,130,137)(H,131,151)(H,134,153)(H,135,152)(H,136,158)(H,138,161)(H,139,154)(H,140,156)(H,141,162)(H,142,159)(H,143,157)(H,144,160)(H,145,164)(H,146,163)/b111-110-/t78?,79-,93-,96+,97-,98-,99-,100-,101-,102-,103-,105-,124?/m1/s1.

What are the key properties of benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate?

benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate has a molecular weight of 2359.99 g/mol, XLogP of 7.97, 70 rotatable bonds, 22 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(11Z)-11-amino-12-[amino-[4-[[(5S)-6-amino-5-[[2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(4-octan-2-ylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2-methylheptanoate is sourced from PubChem (CID 170257218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).