(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

C34H44N4O5 — CID 162515872

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C34H44N4O5/c1-22(2)19-29(33(42)36-28(21-39)20-27-11-8-18-35-32(27)41)37-34(43)31(23(3)4)38-30(40)17-14-24-12-15-26(16-13-24)25-9-6-5-7-10-25/h5-7,9-10,12-17,21-23,27-29,31H,8,11,18-20H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)(H,38,40)/b17-14+/t27-,28-,29-,31-/m0/s1
InChIKeySXGHUUUXHGJESI-MFZWHCTPSA-N
MW588.75 g/mol
LogP3.64
Rot. Bonds14

About (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

(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 (PubChem CID 162515872) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162515872
Molecular FormulaC34H44N4O5
Molecular Weight588.75 g/mol
Exact Mass588.33
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C34H44N4O5/c1-22(2)19-29(33(42)36-28(21-39)20-27-11-8-18-35-32(27)41)37-34(43)31(23(3)4)38-30(40)17-14-24-12-15-26(16-13-24)25-9-6-5-7-10-25/h5-7,9-10,12-17,21-23,27-29,31H,8,11,18-20H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)(H,38,40)/b17-14+/t27-,28-,29-,31-/m0/s1
InChIKeySXGHUUUXHGJESI-MFZWHCTPSA-N
XLogP3.64
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.75
LogP ≤ 53.64
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)-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 with MolForge

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Related Compounds

N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]naphthalene-2-carboxamide
CID 157049311
Capped tripeptide aldehyde inhibitor, 10
CID 24971348
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
(E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
CID 10372525
(E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
CID 10393978
(E)-5-amino-N-[(2S)-1-[[(2S)-1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
CID 44299918
1-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
CID 44577907
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
N,beta,beta-trimethyl-L-phenylalanyl-N1-{(1S,2E)-1-isopropyl-3-methyl4-oxo4-[(2-phenylethyl)amino]but-2-enyl}-N1,3-dimethyl-L-valinamide
CID 10370927

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(-c2ccccc2)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O.
What is the InChIKey of (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?
The InChIKey is SXGHUUUXHGJESI-MFZWHCTPSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-22(2)19-29(33(42)36-28(21-39)20-27-11-8-18-35-32(27)41)37-34(43)31(23(3)4)38-30(40)17-14-24-12-15-26(16-13-24)25-9-6-5-7-10-25/h5-7,9-10,12-17,21-23,27-29,31H,8,11,18-20H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)(H,38,40)/b17-14+/t27-,28-,29-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 588.75 g/mol, XLogP of 3.64, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162515872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).