2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide

C34H48N6O7 — CID 177196008

IUPAC2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide
SMILESC=C(CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC)C(=O)NC(CCCC)C(=O)NC(C(N)=O)C(C)O)c1ccccc1
InChIInChI=1S/C34H48N6O7/c1-5-7-13-26(32(45)40-29(21(4)41)30(36)43)37-33(46)27(18-20(3)23-11-9-8-10-12-23)39-34(47)28(38-31(44)25(35)6-2)19-22-14-16-24(42)17-15-22/h8-12,14-17,21,25-29,41-42H,3,5-7,13,18-19,35H2,1-2,4H3,(H2,36,43)(H,37,46)(H,38,44)(H,39,47)(H,40,45)
InChIKeyRLKPTNWUUWIYAK-UHFFFAOYSA-N
MW652.79 g/mol
LogP0.77
Rot. Bonds19

About 2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide

2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide (PubChem CID 177196008) has the molecular formula C34H48N6O7 and a molecular weight of 652.79 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide
PubChem CID177196008
Molecular FormulaC34H48N6O7
Molecular Weight652.79 g/mol
Exact Mass652.36
IUPAC Name2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide
SMILESC=C(CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC)C(=O)NC(CCCC)C(=O)NC(C(N)=O)C(C)O)c1ccccc1
InChIInChI=1S/C34H48N6O7/c1-5-7-13-26(32(45)40-29(21(4)41)30(36)43)37-33(46)27(18-20(3)23-11-9-8-10-12-23)39-34(47)28(38-31(44)25(35)6-2)19-22-14-16-24(42)17-15-22/h8-12,14-17,21,25-29,41-42H,3,5-7,13,18-19,35H2,1-2,4H3,(H2,36,43)(H,37,46)(H,38,44)(H,39,47)(H,40,45)
InChIKeyRLKPTNWUUWIYAK-UHFFFAOYSA-N
XLogP0.77
TPSA225.97 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 50.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 19955228
2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19955307
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18741878
(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanediamide
CID 71376153
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742639
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698117
(4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 175755537
2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 19954706
(2R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide
CID 134824626
(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]hexanoyl]amino]butanoyl]amino]-4-oxobutanoic acid
CID 89349572
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 19951538
4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 19951441

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide?
The IUPAC name of 2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide (CID 177196008) is 2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide.
What is the SMILES notation for 2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide?
The canonical SMILES for 2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide is C=C(CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC)C(=O)NC(CCCC)C(=O)NC(C(N)=O)C(C)O)c1ccccc1.
What is the InChIKey of 2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide?
The InChIKey is RLKPTNWUUWIYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O7/c1-5-7-13-26(32(45)40-29(21(4)41)30(36)43)37-33(46)27(18-20(3)23-11-9-8-10-12-23)39-34(47)28(38-31(44)25(35)6-2)19-22-14-16-24(42)17-15-22/h8-12,14-17,21,25-29,41-42H,3,5-7,13,18-19,35H2,1-2,4H3,(H2,36,43)(H,37,46)(H,38,44)(H,39,47)(H,40,45).
What are the key properties of 2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide?
2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide has a molecular weight of 652.79 g/mol, XLogP of 0.77, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylpent-4-enoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)hexanamide is sourced from PubChem (CID 177196008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).