2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide

C31H46N10O7 — CID 123406994

IUPAC2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
SMILESCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NN
InChIInChI=1S/C31H46N10O7/c1-3-22(32)27(45)40-24(15-18-6-10-20(42)11-7-18)29(47)38-23(5-4-14-36-31(33)34)28(46)37-17(2)26(44)39-25(30(48)41-35)16-19-8-12-21(43)13-9-19/h6-13,17,22-25,42-43H,3-5,14-16,32,35H2,1-2H3,(H,37,46)(H,38,47)(H,39,44)(H,40,45)(H,41,48)(H4,33,34,36)
InChIKeyRJRGDWKWBYLPJM-UHFFFAOYSA-N
MW670.77 g/mol
LogP-2.38
Rot. Bonds18

About 2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide

2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide (PubChem CID 123406994) has the molecular formula C31H46N10O7 and a molecular weight of 670.77 g/mol. Its IUPAC name is 2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
PubChem CID123406994
Molecular FormulaC31H46N10O7
Molecular Weight670.77 g/mol
Exact Mass670.36
IUPAC Name2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
SMILESCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NN
InChIInChI=1S/C31H46N10O7/c1-3-22(32)27(45)40-24(15-18-6-10-20(42)11-7-18)29(47)38-23(5-4-14-36-31(33)34)28(46)37-17(2)26(44)39-25(30(48)41-35)16-19-8-12-21(43)13-9-19/h6-13,17,22-25,42-43H,3-5,14-16,32,35H2,1-2H3,(H,37,46)(H,38,47)(H,39,44)(H,40,45)(H,41,48)(H4,33,34,36)
InChIKeyRJRGDWKWBYLPJM-UHFFFAOYSA-N
XLogP-2.38
TPSA302.40 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 5-2.38
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide with MolForge

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Related Compounds

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18240878
benzyl (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-hydrazinyl-4-oxobutanoate
CID 132543817
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145453732
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 46213887
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18240796
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 19950059
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 73351559
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18745855
2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]pentanedioic acid
CID 22651290
2-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetic acid
CID 22651292
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 19953983
3-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 18240599

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?
The IUPAC name of 2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide (CID 123406994) is 2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide.
What is the SMILES notation for 2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?
The canonical SMILES for 2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide is CCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NN.
What is the InChIKey of 2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?
The InChIKey is RJRGDWKWBYLPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N10O7/c1-3-22(32)27(45)40-24(15-18-6-10-20(42)11-7-18)29(47)38-23(5-4-14-36-31(33)34)28(46)37-17(2)26(44)39-25(30(48)41-35)16-19-8-12-21(43)13-9-19/h6-13,17,22-25,42-43H,3-5,14-16,32,35H2,1-2H3,(H,37,46)(H,38,47)(H,39,44)(H,40,45)(H,41,48)(H4,33,34,36).
What are the key properties of 2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?
2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide has a molecular weight of 670.77 g/mol, XLogP of -2.38, 18 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminobutanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-[[1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 123406994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).