(3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide

C32H46FN5O5 — CID 140888007

IUPAC(3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide
SMILESCc1ccc(CNC(=O)C(CC2CCN(C(=O)C(C#N)=CC(C)C)CC2)C(NC(=O)C(C)(C)C)(C(N)=O)C(C)O)c(F)c1
InChIInChI=1S/C32H46FN5O5/c1-19(2)14-24(17-34)28(41)38-12-10-22(11-13-38)16-25(27(40)36-18-23-9-8-20(3)15-26(23)33)32(21(4)39,29(35)42)37-30(43)31(5,6)7/h8-9,14-15,19,21-22,25,39H,10-13,16,18H2,1-7H3,(H2,35,42)(H,36,40)(H,37,43)
InChIKeyPHGFJIOUOIAZGP-UHFFFAOYSA-N
MW599.75 g/mol
LogP2.87
Rot. Bonds11

About (3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide

(3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide (PubChem CID 140888007) has the molecular formula C32H46FN5O5 and a molecular weight of 599.75 g/mol. Its IUPAC name is (3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide.

Molecular Properties

Compound Name(3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide
PubChem CID140888007
Molecular FormulaC32H46FN5O5
Molecular Weight599.75 g/mol
Exact Mass599.35
IUPAC Name(3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide
SMILESCc1ccc(CNC(=O)C(CC2CCN(C(=O)C(C#N)=CC(C)C)CC2)C(NC(=O)C(C)(C)C)(C(N)=O)C(C)O)c(F)c1
InChIInChI=1S/C32H46FN5O5/c1-19(2)14-24(17-34)28(41)38-12-10-22(11-13-38)16-25(27(40)36-18-23-9-8-20(3)15-26(23)33)32(21(4)39,29(35)42)37-30(43)31(5,6)7/h8-9,14-15,19,21-22,25,39H,10-13,16,18H2,1-7H3,(H2,35,42)(H,36,40)(H,37,43)
InChIKeyPHGFJIOUOIAZGP-UHFFFAOYSA-N
XLogP2.87
TPSA165.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.75
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide?
The IUPAC name of (3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide (CID 140888007) is (3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide.
What is the SMILES notation for (3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide?
The canonical SMILES for (3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide is Cc1ccc(CNC(=O)C(CC2CCN(C(=O)C(C#N)=CC(C)C)CC2)C(NC(=O)C(C)(C)C)(C(N)=O)C(C)O)c(F)c1.
What is the InChIKey of (3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide?
The InChIKey is PHGFJIOUOIAZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46FN5O5/c1-19(2)14-24(17-34)28(41)38-12-10-22(11-13-38)16-25(27(40)36-18-23-9-8-20(3)15-26(23)33)32(21(4)39,29(35)42)37-30(43)31(5,6)7/h8-9,14-15,19,21-22,25,39H,10-13,16,18H2,1-7H3,(H2,35,42)(H,36,40)(H,37,43).
What are the key properties of (3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide?
(3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide has a molecular weight of 599.75 g/mol, XLogP of 2.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-cyano-4-methylpent-2-enoyl)piperidin-4-yl]methyl]-2-(2,2-dimethylpropanoylamino)-N'-[(2-fluoro-4-methylphenyl)methyl]-2-(1-hydroxyethyl)butanediamide is sourced from PubChem (CID 140888007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).