(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

C31H46N4O5 — CID 162515914

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(C(C)C)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C31H46N4O5/c1-19(2)16-26(30(39)33-25(18-36)17-24-8-7-15-32-29(24)38)34-31(40)28(21(5)6)35-27(37)14-11-22-9-12-23(13-10-22)20(3)4/h9-14,18-21,24-26,28H,7-8,15-17H2,1-6H3,(H,32,38)(H,33,39)(H,34,40)(H,35,37)/b14-11+/t24-,25-,26-,28-/m0/s1
InChIKeyZJWJCZGYCUTEHH-SMRBLEIJSA-N
MW554.73 g/mol
LogP3.09
Rot. Bonds14

About (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

(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 (PubChem CID 162515914) has the molecular formula C31H46N4O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162515914
Molecular FormulaC31H46N4O5
Molecular Weight554.73 g/mol
Exact Mass554.35
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(C(C)C)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C31H46N4O5/c1-19(2)16-26(30(39)33-25(18-36)17-24-8-7-15-32-29(24)38)34-31(40)28(21(5)6)35-27(37)14-11-22-9-12-23(13-10-22)20(3)4/h9-14,18-21,24-26,28H,7-8,15-17H2,1-6H3,(H,32,38)(H,33,39)(H,34,40)(H,35,37)/b14-11+/t24-,25-,26-,28-/m0/s1
InChIKeyZJWJCZGYCUTEHH-SMRBLEIJSA-N
XLogP3.09
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 53.09
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-propan-2-ylphenyl)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

(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
(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
benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 143239745
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 146672918
(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
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162685339
2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 170898224
(3S)-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-N-propan-2-ylbutanamide
CID 127031378
(1-benzylcyclopropyl) N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
CID 175379651
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 92922474
2-[[(2E)-2-[(Z)-but-2-en-2-yl]oxyiminoacetyl]amino]-3-methyl-N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]ethyl]butanamide
CID 167244194
4-[(2R)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-1,2-oxazole-3-carboxamide
CID 155762624

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(C(C)C)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-propan-2-ylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide?
The InChIKey is ZJWJCZGYCUTEHH-SMRBLEIJSA-N. The full InChI is InChI=1S/C31H46N4O5/c1-19(2)16-26(30(39)33-25(18-36)17-24-8-7-15-32-29(24)38)34-31(40)28(21(5)6)35-27(37)14-11-22-9-12-23(13-10-22)20(3)4/h9-14,18-21,24-26,28H,7-8,15-17H2,1-6H3,(H,32,38)(H,33,39)(H,34,40)(H,35,37)/b14-11+/t24-,25-,26-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 554.73 g/mol, XLogP of 3.09, 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-propan-2-ylphenyl)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 162515914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).