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

C32H57N5O6S — CID 143102423

IUPAC1-(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
SMILESCC(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)C1CCCCC1.CCCC(C)CC(NS)C(=O)C(N)=O
InChIInChI=1S/C23H39N3O4.C9H18N2O2S/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;1-3-4-6(2)5-7(11-14)8(12)9(10)13/h14-18,20H,6-13H2,1-5H3,(H2,24,25,30);6-7,11,14H,3-5H2,1-2H3,(H2,10,13)
InChIKeyAPLVXBGWXKIHQH-UHFFFAOYSA-N
MW639.90 g/mol
LogP3.73
Rot. Bonds14

About 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

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 (PubChem CID 143102423) has the molecular formula C32H57N5O6S and a molecular weight of 639.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID143102423
Molecular FormulaC32H57N5O6S
Molecular Weight639.90 g/mol
Exact Mass639.40
IUPAC Name1-(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
SMILESCC(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)C1CCCCC1.CCCC(C)CC(NS)C(=O)C(N)=O
InChIInChI=1S/C23H39N3O4.C9H18N2O2S/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;1-3-4-6(2)5-7(11-14)8(12)9(10)13/h14-18,20H,6-13H2,1-5H3,(H2,24,25,30);6-7,11,14H,3-5H2,1-2H3,(H2,10,13)
InChIKeyAPLVXBGWXKIHQH-UHFFFAOYSA-N
XLogP3.73
TPSA167.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.90
LogP ≤ 53.73
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

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
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
4-cyclobutyl-3-formamido-2-oxobutanamide;1-(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea;propane
CID 143105489
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
1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane
CID 143354769
benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide
CID 143360278
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde
CID 171105326
(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143102635
thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
CID 143352492
(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 143360221
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 20846032
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[[1-[ethyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143362306

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(=O)C1CCCCC1.CCCC(C)CC(NS)C(=O)C(N)=O.
What is the InChIKey of 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?
The InChIKey is APLVXBGWXKIHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O4.C9H18N2O2S/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;1-3-4-6(2)5-7(11-14)8(12)9(10)13/h14-18,20H,6-13H2,1-5H3,(H2,24,25,30);6-7,11,14H,3-5H2,1-2H3,(H2,10,13).
What are the key properties of 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?
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 has a molecular weight of 639.90 g/mol, XLogP of 3.73, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143102423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).