2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid

C26H33N3O7 — CID 123172220

IUPAC2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid
SMILESCC#CC(=O)N[C@H](CC1CCCCC1)C(=O)NC(COCc1ccccc1)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C26H33N3O7/c1-2-9-22(30)28-20(14-18-10-5-3-6-11-18)25(34)29-21(24(33)26(35)27-15-23(31)32)17-36-16-19-12-7-4-8-13-19/h4,7-8,12-13,18,20-21H,3,5-6,10-11,14-17H2,1H3,(H,27,35)(H,28,30)(H,29,34)(H,31,32)/t20-,21?/m1/s1
InChIKeyFPGUIBUGIRPAOP-VQCQRNETSA-N
MW499.56 g/mol
LogP0.94
Rot. Bonds13

About 2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid

2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid (PubChem CID 123172220) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid
PubChem CID123172220
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid
SMILESCC#CC(=O)N[C@H](CC1CCCCC1)C(=O)NC(COCc1ccccc1)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C26H33N3O7/c1-2-9-22(30)28-20(14-18-10-5-3-6-11-18)25(34)29-21(24(33)26(35)27-15-23(31)32)17-36-16-19-12-7-4-8-13-19/h4,7-8,12-13,18,20-21H,3,5-6,10-11,14-17H2,1H3,(H,27,35)(H,28,30)(H,29,34)(H,31,32)/t20-,21?/m1/s1
InChIKeyFPGUIBUGIRPAOP-VQCQRNETSA-N
XLogP0.94
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid with MolForge

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Related Compounds

ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53241370
ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53240681
ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53240677
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53241071
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46891122
N-[3-cyclohexyl-1-[[3,4-dioxo-4-(2-phenylethylamino)-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 75987340
ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53240679
N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 67326160
N-[3-cyclohexyl-1-[[4-(4-fluoroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 75987405
N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 53241801
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46830805
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid (CID 123172220) is 2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid is CC#CC(=O)N[C@H](CC1CCCCC1)C(=O)NC(COCc1ccccc1)C(=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid?
The InChIKey is FPGUIBUGIRPAOP-VQCQRNETSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-2-9-22(30)28-20(14-18-10-5-3-6-11-18)25(34)29-21(24(33)26(35)27-15-23(31)32)17-36-16-19-12-7-4-8-13-19/h4,7-8,12-13,18,20-21H,3,5-6,10-11,14-17H2,1H3,(H,27,35)(H,28,30)(H,29,34)(H,31,32)/t20-,21?/m1/s1.
What are the key properties of 2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid?
2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid has a molecular weight of 499.56 g/mol, XLogP of 0.94, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(2R)-2-(but-2-ynoylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetic acid is sourced from PubChem (CID 123172220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).