6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid

C52H91N13O12S — CID 159246730

IUPAC6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid
SMILESCSCCC(CC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)C(NC(=O)C(CCCN=C(N)N)CC(=O)C1CCCN1C(=O)C(C)CCCN=C(N)N)C(C)C)C(C)O)C(=O)NC(CC(=O)O)C(=O)CC(C(C)=O)C(C)C
InChIInChI=1S/C52H91N13O12S/c1-28(2)35(31(6)66)25-41(69)38(27-44(72)73)63-46(74)34(17-22-78-8)23-40(68)37(15-11-20-61-52(57)58)62-48(76)36(32(7)67)26-43(71)45(29(3)4)64-47(75)33(14-10-19-60-51(55)56)24-42(70)39-16-12-21-65(39)49(77)30(5)13-9-18-59-50(53)54/h28-30,32-39,45,67H,9-27H2,1-8H3,(H,62,76)(H,63,74)(H,64,75)(H,72,73)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61)
InChIKeyLSNMBOYGZLMXLJ-UHFFFAOYSA-N
MW1122.45 g/mol
LogP0.04
Rot. Bonds40

About 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid

6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid (PubChem CID 159246730) has the molecular formula C52H91N13O12S and a molecular weight of 1122.45 g/mol. Its IUPAC name is 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid.

Molecular Properties

Compound Name6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid
PubChem CID159246730
Molecular FormulaC52H91N13O12S
Molecular Weight1122.45 g/mol
Exact Mass1121.66
IUPAC Name6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid
SMILESCSCCC(CC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)C(NC(=O)C(CCCN=C(N)N)CC(=O)C1CCCN1C(=O)C(C)CCCN=C(N)N)C(C)C)C(C)O)C(=O)NC(CC(=O)O)C(=O)CC(C(C)=O)C(C)C
InChIInChI=1S/C52H91N13O12S/c1-28(2)35(31(6)66)25-41(69)38(27-44(72)73)63-46(74)34(17-22-78-8)23-40(68)37(15-11-20-61-52(57)58)62-48(76)36(32(7)67)26-43(71)45(29(3)4)64-47(75)33(14-10-19-60-51(55)56)24-42(70)39-16-12-21-65(39)49(77)30(5)13-9-18-59-50(53)54/h28-30,32-39,45,67H,9-27H2,1-8H3,(H,62,76)(H,63,74)(H,64,75)(H,72,73)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61)
InChIKeyLSNMBOYGZLMXLJ-UHFFFAOYSA-N
XLogP0.04
TPSA443.69 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds40
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.45
LogP ≤ 50.04
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

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'}

Analyze 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid with MolForge

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Related Compounds

6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid
CID 158063984
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19999139
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-[[(2R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10124280
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145457041
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 25066037
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 19999138
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 24860619
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18246452
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19999199
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18742941
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 18310922
(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 10056468

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid?
The IUPAC name of 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid (CID 159246730) is 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid.
What is the SMILES notation for 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid?
The canonical SMILES for 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid is CSCCC(CC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)C(NC(=O)C(CCCN=C(N)N)CC(=O)C1CCCN1C(=O)C(C)CCCN=C(N)N)C(C)C)C(C)O)C(=O)NC(CC(=O)O)C(=O)CC(C(C)=O)C(C)C.
What is the InChIKey of 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid?
The InChIKey is LSNMBOYGZLMXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H91N13O12S/c1-28(2)35(31(6)66)25-41(69)38(27-44(72)73)63-46(74)34(17-22-78-8)23-40(68)37(15-11-20-61-52(57)58)62-48(76)36(32(7)67)26-43(71)45(29(3)4)64-47(75)33(14-10-19-60-51(55)56)24-42(70)39-16-12-21-65(39)49(77)30(5)13-9-18-59-50(53)54/h28-30,32-39,45,67H,9-27H2,1-8H3,(H,62,76)(H,63,74)(H,64,75)(H,72,73)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61).
What are the key properties of 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid?
6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid has a molecular weight of 1122.45 g/mol, XLogP of 0.04, 40 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid is sourced from PubChem (CID 159246730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).