2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C120H189N29O32 — CID 22062687

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 22062687) has the molecular formula C120H189N29O32 and a molecular weight of 2550.00 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
• PubChem CID: 22062687
• Molecular Formula: C120H189N29O32
• Molecular Weight: 2550.00 g/mol
• Exact Mass: 2548.41
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
• SMILES: CCC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(C)N)C(C)C)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)C(C)C)C(C)C)C(C)C)C(C)O
• InChI: InChI=1S/C120H189N29O32/c1-18-65(12)96(116(177)136-79(45-48-89(126)156)104(165)137-80(53-60(2)3)107(168)147-98(70(17)152)118(179)139-83(55-72-33-23-20-24-34-72)108(169)142-94(63(8)9)114(175)144-95(64(10)11)115(176)143-92(61(4)5)112(173)128-58-91(158)159)145-111(172)86-38-30-52-149(86)120(181)67(14)129-101(162)75(35-25-27-49-121)132-103(164)78(44-47-88(125)155)134-106(167)82(54-71-31-21-19-22-32-71)131-90(157)57-127-100(161)81(56-73-39-41-74(153)42-40-73)138-117(178)97(69(16)151)146-105(166)76(36-26-28-50-122)133-109(170)84(59-150)140-110(171)85-37-29-51-148(85)119(180)68(15)130-102(163)77(43-46-87(124)154)135-113(174)93(62(6)7)141-99(160)66(13)123/h19-24,31-34,39-42,60-70,75-86,92-98,150-153H,18,25-30,35-38,43-59,121-123H2,1-17H3,(H2,124,154)(H2,125,155)(H2,126,156)(H,127,161)(H,128,173)(H,129,162)(H,130,163)(H,131,157)(H,132,164)(H,133,170)(H,134,167)(H,135,174)(H,136,177)(H,137,165)(H,138,178)(H,139,179)(H,140,171)(H,141,160)(H,142,169)(H,143,176)(H,144,175)(H,145,172)(H,146,166)(H,147,168)(H,158,159)
• InChIKey: MMNQRASFUGZKEJ-UHFFFAOYSA-N
• XLogP: -8.16
• TPSA: 977.27 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 34
• Rotatable Bonds: 79
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2550.00
LogP ≤ 5	-8.16
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 22062687) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(C)N)C(C)C)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)C(C)C)C(C)C)C(C)C)C(C)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The InChIKey is MMNQRASFUGZKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H189N29O32/c1-18-65(12)96(116(177)136-79(45-48-89(126)156)104(165)137-80(53-60(2)3)107(168)147-98(70(17)152)118(179)139-83(55-72-33-23-20-24-34-72)108(169)142-94(63(8)9)114(175)144-95(64(10)11)115(176)143-92(61(4)5)112(173)128-58-91(158)159)145-111(172)86-38-30-52-149(86)120(181)67(14)129-101(162)75(35-25-27-49-121)132-103(164)78(44-47-88(125)155)134-106(167)82(54-71-31-21-19-22-32-71)131-90(157)57-127-100(161)81(56-73-39-41-74(153)42-40-73)138-117(178)97(69(16)151)146-105(166)76(36-26-28-50-122)133-109(170)84(59-150)140-110(171)85-37-29-51-148(85)119(180)68(15)130-102(163)77(43-46-87(124)154)135-113(174)93(62(6)7)141-99(160)66(13)123/h19-24,31-34,39-42,60-70,75-86,92-98,150-153H,18,25-30,35-38,43-59,121-123H2,1-17H3,(H2,124,154)(H2,125,155)(H2,126,156)(H,127,161)(H,128,173)(H,129,162)(H,130,163)(H,131,157)(H,132,164)(H,133,170)(H,134,167)(H,135,174)(H,136,177)(H,137,165)(H,138,178)(H,139,179)(H,140,171)(H,141,160)(H,142,169)(H,143,176)(H,144,175)(H,145,172)(H,146,166)(H,147,168)(H,158,159).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 2550.00 g/mol, XLogP of -8.16, 79 rotatable bonds, 32 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[1-[2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[1-[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 22062687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).