2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid

C86H124N18O18S — CID 167103790

About 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid

2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid (PubChem CID 167103790) has the molecular formula C86H124N18O18S and a molecular weight of 1730.11 g/mol. Its IUPAC name is 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid
• PubChem CID: 167103790
• Molecular Formula: C86H124N18O18S
• Molecular Weight: 1730.11 g/mol
• Exact Mass: 1728.91
• IUPAC Name: 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid
• SMILES: CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCSCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N1CCCC1C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](C=O)Cc1cn(CC(=O)O)c2ccccc12)N(C)C
• InChI: InChI=1S/C86H124N18O18S/c1-11-13-24-68(101(10)86(122)71(99(7)8)25-14-12-2)80(116)95-61(37-51(3)4)77(113)89-33-36-123-50-75(110)94-64(39-53-29-31-57(106)32-30-53)83(119)100(9)47-74(109)93-65(42-72(88)107)85(121)104-35-20-28-70(104)82(118)98-66(43-87)79(115)97-63(38-52(5)6)84(120)103-34-19-27-69(103)81(117)96-62(41-54-44-90-60-23-17-15-21-58(54)60)78(114)91-45-73(108)92-56(49-105)40-55-46-102(48-76(111)112)67-26-18-16-22-59(55)67/h15-18,21-23,26,29-32,44,46,49,51-52,56,61-66,68-71,90,106H,11-14,19-20,24-25,27-28,33-43,45,47-48,50,87H2,1-10H3,(H2,88,107)(H,89,113)(H,91,114)(H,92,108)(H,93,109)(H,94,110)(H,95,116)(H,96,117)(H,97,115)(H,98,118)(H,111,112)/t56-,61-,62-,63-,64-,65-,66-,68-,69+,70?,71-/m0/s1
• InChIKey: SJJAFVJQOGTDGD-LBQILSHFSA-N
• XLogP: 1.00
• TPSA: 510.81 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.11
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid (CID 167103790) is 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid is CCCC[C@@H](C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)NCCSCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N1CCCC1C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](C=O)Cc1cn(CC(=O)O)c2ccccc12)N(C)C.

What is the InChIKey of 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid?

The InChIKey is SJJAFVJQOGTDGD-LBQILSHFSA-N. The full InChI is InChI=1S/C86H124N18O18S/c1-11-13-24-68(101(10)86(122)71(99(7)8)25-14-12-2)80(116)95-61(37-51(3)4)77(113)89-33-36-123-50-75(110)94-64(39-53-29-31-57(106)32-30-53)83(119)100(9)47-74(109)93-65(42-72(88)107)85(121)104-35-20-28-70(104)82(118)98-66(43-87)79(115)97-63(38-52(5)6)84(120)103-34-19-27-69(103)81(117)96-62(41-54-44-90-60-23-17-15-21-58(54)60)78(114)91-45-73(108)92-56(49-105)40-55-46-102(48-76(111)112)67-26-18-16-22-59(55)67/h15-18,21-23,26,29-32,44,46,49,51-52,56,61-66,68-71,90,106H,11-14,19-20,24-25,27-28,33-43,45,47-48,50,87H2,1-10H3,(H2,88,107)(H,89,113)(H,91,114)(H,92,108)(H,93,109)(H,94,110)(H,95,116)(H,96,117)(H,97,115)(H,98,118)(H,111,112)/t56-,61-,62-,63-,64-,65-,66-,68-,69+,70?,71-/m0/s1.

What are the key properties of 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid?

2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid has a molecular weight of 1730.11 g/mol, XLogP of 1.00, 50 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S)-2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-3-amino-2-[[1-[(2S)-4-amino-2-[[2-[[(2S)-2-[[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)hexanoyl]-methylamino]hexanoyl]amino]-4-methylpentanoyl]amino]ethylsulfanyl]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]acetyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-oxopropyl]indol-1-yl]acetic acid is sourced from PubChem (CID 167103790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).