3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C30H49N9O9 — CID 174230794

IUPAC3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C30H49N9O9/c1-15(2)24(29(46)38-22(30(47)48)13-16-6-8-17(40)9-7-16)39-28(45)21(14-23(41)42)37-27(44)20(5-3-4-12-31)36-26(43)19(33)11-10-18(32)25(34)35/h6-9,15,19-22,24,40H,3-5,10-14,31-35H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)
InChIKeyDNXABQUSCPTLBA-UHFFFAOYSA-N
MW679.78 g/mol
LogP-2.63
Rot. Bonds21

About 3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 174230794) has the molecular formula C30H49N9O9 and a molecular weight of 679.78 g/mol. Its IUPAC name is 3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID174230794
Molecular FormulaC30H49N9O9
Molecular Weight679.78 g/mol
Exact Mass679.37
IUPAC Name3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C30H49N9O9/c1-15(2)24(29(46)38-22(30(47)48)13-16-6-8-17(40)9-7-16)39-28(45)21(14-23(41)42)37-27(44)20(5-3-4-12-31)36-26(43)19(33)11-10-18(32)25(34)35/h6-9,15,19-22,24,40H,3-5,10-14,31-35H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)
InChIKeyDNXABQUSCPTLBA-UHFFFAOYSA-N
XLogP-2.63
TPSA341.33 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 5-2.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 91936905
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175921716
(4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 70686211
4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303737
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10211509
6-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 22659648
4-amino-5-[[1-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696830
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700154
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700533
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 56832703
4-amino-5-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699994
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18248897

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 174230794) is 3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is DNXABQUSCPTLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N9O9/c1-15(2)24(29(46)38-22(30(47)48)13-16-6-8-17(40)9-7-16)39-28(45)21(14-23(41)42)37-27(44)20(5-3-4-12-31)36-26(43)19(33)11-10-18(32)25(34)35/h6-9,15,19-22,24,40H,3-5,10-14,31-35H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48).
What are the key properties of 3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 679.78 g/mol, XLogP of -2.63, 21 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-2-(2,5,6,6-tetraaminohex-5-enoylamino)hexanoyl]amino]-4-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 174230794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).