(2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide

C28H39FN4O5 — CID 162515916

IUPAC(2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1F)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C28H39FN4O5/c1-17(2)14-23(27(37)31-21(16-34)15-20-9-7-13-30-26(20)36)32-28(38)25(18(3)4)33-24(35)12-11-19-8-5-6-10-22(19)29/h5-6,8,10-12,16-18,20-21,23,25H,7,9,13-15H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b12-11+/t20-,21-,23-,25-/m0/s1
InChIKeyYBXUPHRIXXLIAL-CKDLJBISSA-N
MW530.64 g/mol
LogP2.11
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide

(2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (PubChem CID 162515916) has the molecular formula C28H39FN4O5 and a molecular weight of 530.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
PubChem CID162515916
Molecular FormulaC28H39FN4O5
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Name(2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1F)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C28H39FN4O5/c1-17(2)14-23(27(37)31-21(16-34)15-20-9-7-13-30-26(20)36)32-28(38)25(18(3)4)33-24(35)12-11-19-8-5-6-10-22(19)29/h5-6,8,10-12,16-18,20-21,23,25H,7,9,13-15H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b12-11+/t20-,21-,23-,25-/m0/s1
InChIKeyYBXUPHRIXXLIAL-CKDLJBISSA-N
XLogP2.11
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
CID 155489967
(2S)-6-amino-2-[(2S)-6-amino-2-[(2E)-3-phenylprop-2-enamido]hexanamido]-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]hexanamide
CID 24971346
acs.jmedchem.1c00409_ST.194
CID 134131203
cinnamoyl(E)-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 146672919
(2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanamide
CID 157049309
cinnamoyl(E)-Nle-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 157049310
acs.jmedchem.1c00409_ST.84
CID 162533624
N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-phenylpropan-2-yl]decanamide
CID 86302666
(2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 155529181
N,beta,beta-trimethyl-L-phenylalanyl-N1-[(1S,2E)-1-isopropyl-3-methyl-4-oxo-2-butenyl]-N1,3-dimethyl-L-valinamide
CID 11641110
(1R,2R,5S)-3-[3-(3-fluorophenyl)propanoyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 155803063
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 162515872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide (CID 162515916) is (2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1F)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The InChIKey is YBXUPHRIXXLIAL-CKDLJBISSA-N. The full InChI is InChI=1S/C28H39FN4O5/c1-17(2)14-23(27(37)31-21(16-34)15-20-9-7-13-30-26(20)36)32-28(38)25(18(3)4)33-24(35)12-11-19-8-5-6-10-22(19)29/h5-6,8,10-12,16-18,20-21,23,25H,7,9,13-15H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b12-11+/t20-,21-,23-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide has a molecular weight of 530.64 g/mol, XLogP of 2.11, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide is sourced from PubChem (CID 162515916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).