acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C76H119N23O25S2 — CID 171360052

About acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 171360052) has the molecular formula C76H119N23O25S2 and a molecular weight of 1819.06 g/mol. Its IUPAC name is acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 171360052
• Molecular Formula: C76H119N23O25S2
• Molecular Weight: 1819.06 g/mol
• Exact Mass: 1817.82
• IUPAC Name: acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(=O)O.CC(N)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CS)C(=O)NCC(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C)C(C)O)C(C)O
• InChI: InChI=1S/C74H115N23O23S2.C2H4O2/c1-35(2)56(69(115)84-42(12-6-7-21-75)61(107)85-43(73(119)120)13-8-22-81-74(78)79)92-68(114)52-16-10-24-96(52)71(117)49(33-122)91-63(109)47(29-55(103)104)87-62(108)45(27-40-30-80-34-83-40)89-70(116)57(37(4)98)93-64(110)44(26-39-17-19-41(100)20-18-39)88-66(112)50-14-9-23-95(50)54(102)31-82-60(106)48(32-121)90-67(113)51-15-11-25-97(51)72(118)58(38(5)99)94-65(111)46(28-53(77)101)86-59(105)36(3)76;1-2(3)4/h17-20,30,34-38,42-52,56-58,98-100,121-122H,6-16,21-29,31-33,75-76H2,1-5H3,(H2,77,101)(H,80,83)(H,82,106)(H,84,115)(H,85,107)(H,86,105)(H,87,108)(H,88,112)(H,89,116)(H,90,113)(H,91,109)(H,92,114)(H,93,110)(H,94,111)(H,103,104)(H,119,120)(H4,78,79,81);1H3,(H,3,4)
• InChIKey: XPMOBDACZMYURI-UHFFFAOYSA-N
• XLogP: -9.34
• TPSA: 770.93 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 28
• Rotatable Bonds: 49
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.06
LogP ≤ 5	-9.34
H-Bond Donors ≤ 5	26
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 171360052) is acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)O.CC(N)C(=O)NC(CC(N)=O)C(=O)NC(C(=O)N1CCCC1C(=O)NC(CS)C(=O)NCC(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C)C(C)O)C(C)O.

What is the InChIKey of acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is XPMOBDACZMYURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H115N23O23S2.C2H4O2/c1-35(2)56(69(115)84-42(12-6-7-21-75)61(107)85-43(73(119)120)13-8-22-81-74(78)79)92-68(114)52-16-10-24-96(52)71(117)49(33-122)91-63(109)47(29-55(103)104)87-62(108)45(27-40-30-80-34-83-40)89-70(116)57(37(4)98)93-64(110)44(26-39-17-19-41(100)20-18-39)88-66(112)50-14-9-23-95(50)54(102)31-82-60(106)48(32-121)90-67(113)51-15-11-25-97(51)72(118)58(38(5)99)94-65(111)46(28-53(77)101)86-59(105)36(3)76;1-2(3)4/h17-20,30,34-38,42-52,56-58,98-100,121-122H,6-16,21-29,31-33,75-76H2,1-5H3,(H2,77,101)(H,80,83)(H,82,106)(H,84,115)(H,85,107)(H,86,105)(H,87,108)(H,88,112)(H,89,116)(H,90,113)(H,91,109)(H,92,114)(H,93,110)(H,94,111)(H,103,104)(H,119,120)(H4,78,79,81);1H3,(H,3,4).

What are the key properties of acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1819.06 g/mol, XLogP of -9.34, 49 rotatable bonds, 26 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[[6-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[1-[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 171360052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).