4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid

C24H38N6O4 — CID 159984039

IUPAC4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC1CCC(C(=O)O)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCc1ccccc1
InChIInChI=1S/C24H38N6O4/c1-16(29-19-11-9-18(10-12-19)23(33)34)21(31)30-20(8-5-14-28-24(25)26)22(32)27-15-13-17-6-3-2-4-7-17/h2-4,6-7,16,18-20,29H,5,8-15H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,25,26,28)/t16-,18?,19?,20-/m0/s1
InChIKeyWMQZLNOVETXBAB-ACAXCVFMSA-N
MW474.61 g/mol
LogP0.51
Rot. Bonds13

About 4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 159984039) has the molecular formula C24H38N6O4 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID159984039
Molecular FormulaC24H38N6O4
Molecular Weight474.61 g/mol
Exact Mass474.30
IUPAC Name4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC1CCC(C(=O)O)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCc1ccccc1
InChIInChI=1S/C24H38N6O4/c1-16(29-19-11-9-18(10-12-19)23(33)34)21(31)30-20(8-5-14-28-24(25)26)22(32)27-15-13-17-6-3-2-4-7-17/h2-4,6-7,16,18-20,29H,5,8-15H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,25,26,28)/t16-,18?,19?,20-/m0/s1
InChIKeyWMQZLNOVETXBAB-ACAXCVFMSA-N
XLogP0.51
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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 4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18232615
(4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid
CID 67111871
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905
(2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide
CID 54117766
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide
CID 167095807
3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 101051032
2-[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 18237739
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
CID 71520529
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18240779
(2R)-2-[[(2S)-3-amino-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]pentanamide
CID 10010099
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-(cyclohexylamino)-4-oxobut-3-enoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 176545440
(2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 175751522

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid (CID 159984039) is 4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid is C[C@H](NC1CCC(C(=O)O)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCc1ccccc1.
What is the InChIKey of 4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is WMQZLNOVETXBAB-ACAXCVFMSA-N. The full InChI is InChI=1S/C24H38N6O4/c1-16(29-19-11-9-18(10-12-19)23(33)34)21(31)30-20(8-5-14-28-24(25)26)22(32)27-15-13-17-6-3-2-4-7-17/h2-4,6-7,16,18-20,29H,5,8-15H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,25,26,28)/t16-,18?,19?,20-/m0/s1.
What are the key properties of 4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 474.61 g/mol, XLogP of 0.51, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159984039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).