(2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide

C22H29N3O4 — CID 162515913

IUPAC(2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide
SMILESCC(C)(C)[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H29N3O4/c1-22(2,3)19(25-18(27)10-9-15-7-5-4-6-8-15)21(29)24-17(14-26)13-16-11-12-23-20(16)28/h4-10,14,16-17,19H,11-13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)/t16-,17-,19+/m0/s1
InChIKeyDYEXJFAUHHJQPU-JENIJYKNSA-N
MW399.49 g/mol
LogP1.44
Rot. Bonds8

About (2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide

(2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide (PubChem CID 162515913) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide
PubChem CID162515913
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name(2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide
SMILESCC(C)(C)[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H29N3O4/c1-22(2,3)19(25-18(27)10-9-15-7-5-4-6-8-15)21(29)24-17(14-26)13-16-11-12-23-20(16)28/h4-10,14,16-17,19H,11-13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)/t16-,17-,19+/m0/s1
InChIKeyDYEXJFAUHHJQPU-JENIJYKNSA-N
XLogP1.44
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-3,3-dimethyl-2-(3-phenylprop-2-enoylamino)butanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 162515897
benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 156883934
(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 72700618
(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
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233
(E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide
CID 59100733
2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 75049992
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 162515914
tert-butyl N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]ethyl]carbamate
CID 166157042
(1R,2S,5S)-6,6-dimethyl-3-(2-methyl-2-phenylpropanoyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171088026
2-ethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
CID 172806671
(3S,4S,5S)-3-amino-4-hydroxy-5-[(2R)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-N-phenylpyrrolidine-3-carboxamide
CID 170899735

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide?
The IUPAC name of (2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide (CID 162515913) is (2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide.
What is the SMILES notation for (2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide?
The canonical SMILES for (2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide is CC(C)(C)[C@H](NC(=O)C=Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of (2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide?
The InChIKey is DYEXJFAUHHJQPU-JENIJYKNSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-22(2,3)19(25-18(27)10-9-15-7-5-4-6-8-15)21(29)24-17(14-26)13-16-11-12-23-20(16)28/h4-10,14,16-17,19H,11-13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)/t16-,17-,19+/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide?
(2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide has a molecular weight of 399.49 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide is sourced from PubChem (CID 162515913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).