1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide

C32H51N5O6S — CID 143362846

IUPAC1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide
SMILESCC(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)c1ccccc1.CC(NS)C(=O)C(N)=O.CC1CCC1
InChIInChI=1S/C23H33N3O4.C5H10.C4H8N2O2S/c1-15(2)18(19(28)16-10-7-6-8-11-16)24-22(30)25-20(23(3,4)5)21(29)26-13-9-12-17(26)14-27;1-5-3-2-4-5;1-2(6-9)3(7)4(5)8/h6-8,10-11,14-15,17-18,20H,9,12-13H2,1-5H3,(H2,24,25,30);5H,2-4H2,1H3;2,6,9H,1H3,(H2,5,8)
InChIKeyOQDCHNKCXGCSOW-UHFFFAOYSA-N
MW633.86 g/mol
LogP3.47
Rot. Bonds10

About 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide

1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide (PubChem CID 143362846) has the molecular formula C32H51N5O6S and a molecular weight of 633.86 g/mol. Its IUPAC name is 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide.

Molecular Properties

Compound Name1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide
PubChem CID143362846
Molecular FormulaC32H51N5O6S
Molecular Weight633.86 g/mol
Exact Mass633.36
IUPAC Name1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide
SMILESCC(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)c1ccccc1.CC(NS)C(=O)C(N)=O.CC1CCC1
InChIInChI=1S/C23H33N3O4.C5H10.C4H8N2O2S/c1-15(2)18(19(28)16-10-7-6-8-11-16)24-22(30)25-20(23(3,4)5)21(29)26-13-9-12-17(26)14-27;1-5-3-2-4-5;1-2(6-9)3(7)4(5)8/h6-8,10-11,14-15,17-18,20H,9,12-13H2,1-5H3,(H2,24,25,30);5H,2-4H2,1H3;2,6,9H,1H3,(H2,5,8)
InChIKeyOQDCHNKCXGCSOW-UHFFFAOYSA-N
XLogP3.47
TPSA167.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.86
LogP ≤ 53.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea
CID 143352818
N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane;2-methylpropane
CID 143357012
4-cyclopropyl-2-oxo-3-(sulfanylamino)butanamide;1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-pyridin-3-ylbutan-2-yl)urea
CID 143352439
(2S)-N-(4-amino-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(3-methyl-1-oxo-1-pyridin-2-ylbutan-2-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;methylcyclobutane
CID 143363058
1-(1-cyclohexyl-3-methyl-1-oxobutan-2-yl)-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea;5-methyl-2-oxo-3-(sulfanylamino)octanamide
CID 143102423
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(3S)-4-methyl-2-phenylpent-1-en-3-yl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 70320129
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
1-(1-cyclohexyl-2-oxo-2-phenylethyl)-3-[1-(2-formyl-4-propan-2-ylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 143361374
1-[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[3-methyl-1-oxo-1-(1H-pyrrol-2-yl)butan-2-yl]urea;3-formamido-2-oxobutanamide;2-methylbutane
CID 143352937
(3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143361428
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;butane;methylcyclobutane;2-methylpropane
CID 143102572
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 143363383

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide?
The IUPAC name of 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide (CID 143362846) is 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide.
What is the SMILES notation for 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide?
The canonical SMILES for 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide is CC(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)c1ccccc1.CC(NS)C(=O)C(N)=O.CC1CCC1.
What is the InChIKey of 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide?
The InChIKey is OQDCHNKCXGCSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4.C5H10.C4H8N2O2S/c1-15(2)18(19(28)16-10-7-6-8-11-16)24-22(30)25-20(23(3,4)5)21(29)26-13-9-12-17(26)14-27;1-5-3-2-4-5;1-2(6-9)3(7)4(5)8/h6-8,10-11,14-15,17-18,20H,9,12-13H2,1-5H3,(H2,24,25,30);5H,2-4H2,1H3;2,6,9H,1H3,(H2,5,8).
What are the key properties of 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide?
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide has a molecular weight of 633.86 g/mol, XLogP of 3.47, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea;methylcyclobutane;2-oxo-3-(sulfanylamino)butanamide is sourced from PubChem (CID 143362846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).