2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane

C33H58N4O5 — CID 160535244

IUPAC2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane
SMILESCC(C)C.CCC(C(=O)NCC(=O)N(C)[C@H](CN(C)CC(=O)N1CCCC1)C(C)C)C(C)(C)c1ccccc1.O=CO
InChIInChI=1S/C28H46N4O3.C4H10.CH2O2/c1-8-23(28(4,5)22-14-10-9-11-15-22)27(35)29-18-25(33)31(7)24(21(2)3)19-30(6)20-26(34)32-16-12-13-17-32;1-4(2)3;2-1-3/h9-11,14-15,21,23-24H,8,12-13,16-20H2,1-7H3,(H,29,35);4H,1-3H3;1H,(H,2,3)/t23?,24-;;/m1../s1
InChIKeyQWBKLNNVCIFHPI-YKJKAMMDSA-N
MW590.85 g/mol
LogP4.51
Rot. Bonds12

About 2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane

2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane (PubChem CID 160535244) has the molecular formula C33H58N4O5 and a molecular weight of 590.85 g/mol. Its IUPAC name is 2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane.

Molecular Properties

Compound Name2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane
PubChem CID160535244
Molecular FormulaC33H58N4O5
Molecular Weight590.85 g/mol
Exact Mass590.44
IUPAC Name2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane
SMILESCC(C)C.CCC(C(=O)NCC(=O)N(C)[C@H](CN(C)CC(=O)N1CCCC1)C(C)C)C(C)(C)c1ccccc1.O=CO
InChIInChI=1S/C28H46N4O3.C4H10.CH2O2/c1-8-23(28(4,5)22-14-10-9-11-15-22)27(35)29-18-25(33)31(7)24(21(2)3)19-30(6)20-26(34)32-16-12-13-17-32;1-4(2)3;2-1-3/h9-11,14-15,21,23-24H,8,12-13,16-20H2,1-7H3,(H,29,35);4H,1-3H3;1H,(H,2,3)/t23?,24-;;/m1../s1
InChIKeyQWBKLNNVCIFHPI-YKJKAMMDSA-N
XLogP4.51
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.85
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane with MolForge

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Related Compounds

(2S)-N-[2-[[(2S)-1-[acetyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;formamide;2-methylpropane
CID 157119081
1-[2-[[(2S)-2-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]piperidine-2-carboxylic acid;2-methylpropane
CID 158820838
(2S)-N-[2-[[(2S)-1-[acetyl(methyl)amino]-3-methylbutan-2-yl]-methylamino]-2-oxoethyl]-2-ethyl-3-methyl-3-phenylbutanamide;2-methylpropane
CID 158389162
(2S)-2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide
CID 158509124
(E)-4-[[2-[[(2R)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane
CID 162004022
ethyl (E,4S)-4-[[2-[[(2S)-2-ethyl-3-methyl-3-phenylbutanoyl]amino]acetyl]-methylamino]-2-methylpent-2-enoate;2-methylpropane
CID 157242710
N-[1-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]-3-methylbutan-2-yl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
CID 21032186
N-[(2S)-3,3-dimethyl-1-[methyl-[(2S)-3-methyl-1-[(2S)-2-[(2R)-2-methylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]-2-ethyl-3-methyl-3-phenylbutanamide
CID 161019654
(E,4S)-4-[[2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-ethyl-3-methylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158217677
(E,4S)-4-[[(2S)-2-[(2-ethyl-3-methyl-3-phenylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 11305984
2-(N-methylanilino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 47145142
3-hydroxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenylbutanamide
CID 110024517

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane?
The IUPAC name of 2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane (CID 160535244) is 2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane.
What is the SMILES notation for 2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane?
The canonical SMILES for 2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane is CC(C)C.CCC(C(=O)NCC(=O)N(C)[C@H](CN(C)CC(=O)N1CCCC1)C(C)C)C(C)(C)c1ccccc1.O=CO.
What is the InChIKey of 2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane?
The InChIKey is QWBKLNNVCIFHPI-YKJKAMMDSA-N. The full InChI is InChI=1S/C28H46N4O3.C4H10.CH2O2/c1-8-23(28(4,5)22-14-10-9-11-15-22)27(35)29-18-25(33)31(7)24(21(2)3)19-30(6)20-26(34)32-16-12-13-17-32;1-4(2)3;2-1-3/h9-11,14-15,21,23-24H,8,12-13,16-20H2,1-7H3,(H,29,35);4H,1-3H3;1H,(H,2,3)/t23?,24-;;/m1../s1.
What are the key properties of 2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane?
2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane has a molecular weight of 590.85 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-N-[2-[methyl-[(2S)-3-methyl-1-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]butan-2-yl]amino]-2-oxoethyl]-3-phenylbutanamide;formic acid;2-methylpropane is sourced from PubChem (CID 160535244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).