acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

C70H113N17O24S2 — CID 171340647

About acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (PubChem CID 171340647) has the molecular formula C70H113N17O24S2 and a molecular weight of 1640.90 g/mol. Its IUPAC name is acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 171340647
• Molecular Formula: C70H113N17O24S2
• Molecular Weight: 1640.90 g/mol
• Exact Mass: 1639.76
• IUPAC Name: acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)O.CCC(C)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(N)C(C)O)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O)C(C)CC
• InChI: InChI=1S/C68H109N17O22S2.C2H4O2/c1-12-32(5)53(85-67(105)54(33(6)13-2)84-64(102)48(30-87)82-56(94)35(8)74-61(99)45(27-51(91)92)79-62(100)43(24-31(3)4)78-63(101)47(29-86)83-65(103)52(71)36(9)88)66(104)80-44(25-37-28-72-39-17-15-14-16-38(37)39)60(98)73-34(7)55(93)75-41(20-22-108-10)58(96)77-42(21-23-109-11)59(97)76-40(18-19-49(69)89)57(95)81-46(68(106)107)26-50(70)90;1-2(3)4/h14-17,28,31-36,40-48,52-54,72,86-88H,12-13,18-27,29-30,71H2,1-11H3,(H2,69,89)(H2,70,90)(H,73,98)(H,74,99)(H,75,93)(H,76,97)(H,77,96)(H,78,101)(H,79,100)(H,80,104)(H,81,95)(H,82,94)(H,83,103)(H,84,102)(H,85,105)(H,91,92)(H,106,107);1H3,(H,3,4)
• InChIKey: ZNUBDZQFJFGTKY-UHFFFAOYSA-N
• XLogP: -5.82
• TPSA: 678.88 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.90
LogP ≤ 5	-5.82
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (CID 171340647) is acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is CC(=O)O.CCC(C)C(NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(N)C(C)O)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O)C(C)CC.

What is the InChIKey of acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The InChIKey is ZNUBDZQFJFGTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H109N17O22S2.C2H4O2/c1-12-32(5)53(85-67(105)54(33(6)13-2)84-64(102)48(30-87)82-56(94)35(8)74-61(99)45(27-51(91)92)79-62(100)43(24-31(3)4)78-63(101)47(29-86)83-65(103)52(71)36(9)88)66(104)80-44(25-37-28-72-39-17-15-14-16-38(37)39)60(98)73-34(7)55(93)75-41(20-22-108-10)58(96)77-42(21-23-109-11)59(97)76-40(18-19-49(69)89)57(95)81-46(68(106)107)26-50(70)90;1-2(3)4/h14-17,28,31-36,40-48,52-54,72,86-88H,12-13,18-27,29-30,71H2,1-11H3,(H2,69,89)(H2,70,90)(H,73,98)(H,74,99)(H,75,93)(H,76,97)(H,77,96)(H,78,101)(H,79,100)(H,80,104)(H,81,95)(H,82,94)(H,83,103)(H,84,102)(H,85,105)(H,91,92)(H,106,107);1H3,(H,3,4).

What are the key properties of acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1640.90 g/mol, XLogP of -5.82, 51 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-amino-2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 171340647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).