5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide

C23H30N4O4 — CID 164532150

IUPAC5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide
SMILESCCNC(=O)CCC(NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccccc1)C(O)C#N
InChIInChI=1S/C23H30N4O4/c1-2-25-21(29)13-11-18(20(28)15-24)27-23(31)19(14-17-8-9-17)26-22(30)12-10-16-6-4-3-5-7-16/h3-7,10,12,17-20,28H,2,8-9,11,13-14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b12-10+/t18?,19-,20?/m0/s1
InChIKeyFIMMASHHSRRZAW-AKYHPOCYSA-N
MW426.52 g/mol
LogP1.27
Rot. Bonds12

About 5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide

5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide (PubChem CID 164532150) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide.

Molecular Properties

Compound Name5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide
PubChem CID164532150
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide
SMILESCCNC(=O)CCC(NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccccc1)C(O)C#N
InChIInChI=1S/C23H30N4O4/c1-2-25-21(29)13-11-18(20(28)15-24)27-23(31)19(14-17-8-9-17)26-22(30)12-10-16-6-4-3-5-7-16/h3-7,10,12,17-20,28H,2,8-9,11,13-14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b12-10+/t18?,19-,20?/m0/s1
InChIKeyFIMMASHHSRRZAW-AKYHPOCYSA-N
XLogP1.27
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide
CID 164532124
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
(2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 171049079
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
CID 167539160
(3S)-N-benzyl-3-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
CID 155515803
2-cyano-3-oxo-5-phenyl-N-propylpent-4-enamide
CID 76888162
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
(2S)-N-[(1S,2S)-1-cyano-1-methylsulfanyl-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 71698743
(2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide
CID 72548833
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide?
The IUPAC name of 5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide (CID 164532150) is 5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide.
What is the SMILES notation for 5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide?
The canonical SMILES for 5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide is CCNC(=O)CCC(NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccccc1)C(O)C#N.
What is the InChIKey of 5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide?
The InChIKey is FIMMASHHSRRZAW-AKYHPOCYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-2-25-21(29)13-11-18(20(28)15-24)27-23(31)19(14-17-8-9-17)26-22(30)12-10-16-6-4-3-5-7-16/h3-7,10,12,17-20,28H,2,8-9,11,13-14H2,1H3,(H,25,29)(H,26,30)(H,27,31)/b12-10+/t18?,19-,20?/m0/s1.
What are the key properties of 5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide?
5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide has a molecular weight of 426.52 g/mol, XLogP of 1.27, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-[[(2S)-3-cyclopropyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-ethyl-5-hydroxypentanamide is sourced from PubChem (CID 164532150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).