cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate

C25H27N3O4 — CID 155316705

IUPACcyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESC=CCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OCC#N
InChIInChI=1S/C25H27N3O4/c1-2-3-14-23(29)27-21(17-19-10-6-4-7-11-19)24(30)28-22(25(31)32-16-15-26)18-20-12-8-5-9-13-20/h2,4-13,21-22H,1,3,14,16-18H2,(H,27,29)(H,28,30)
InChIKeyNDWNGVGNSOWGPA-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.47
Rot. Bonds12

About cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate

cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 155316705) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namecyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
PubChem CID155316705
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Namecyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILESC=CCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OCC#N
InChIInChI=1S/C25H27N3O4/c1-2-3-14-23(29)27-21(17-19-10-6-4-7-11-19)24(30)28-22(25(31)32-16-15-26)18-20-12-8-5-9-13-20/h2,4-13,21-22H,1,3,14,16-18H2,(H,27,29)(H,28,30)
InChIKeyNDWNGVGNSOWGPA-UHFFFAOYSA-N
XLogP2.47
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate
CID 174998695
3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
CID 70673825
(2R)-2-[[(2R)-2-[(2-cyanoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 129361394
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate
CID 146471684
prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate
CID 67861477
3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid
CID 146471456
pent-4-enyl (2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate
CID 46878871
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 155316705) is cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate is C=CCCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is NDWNGVGNSOWGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-2-3-14-23(29)27-21(17-19-10-6-4-7-11-19)24(30)28-22(25(31)32-16-15-26)18-20-12-8-5-9-13-20/h2,4-13,21-22H,1,3,14,16-18H2,(H,27,29)(H,28,30).
What are the key properties of cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate?
cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 433.51 g/mol, XLogP of 2.47, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 155316705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).