1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

C23H45N5O3S — CID 143354824

IUPAC1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESCC(C)N(S)CCNCC(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H45N5O3S/c1-16(2)28(32)13-11-24-14-18(22(3,4)5)25-21(31)26-19(23(6,7)8)20(30)27-12-9-10-17(27)15-29/h15-19,24,32H,9-14H2,1-8H3,(H2,25,26,31)
InChIKeyHKDZOWCMMGRFJB-UHFFFAOYSA-N
MW471.71 g/mol
LogP2.45
Rot. Bonds10

About 1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 143354824) has the molecular formula C23H45N5O3S and a molecular weight of 471.71 g/mol. Its IUPAC name is 1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
PubChem CID143354824
Molecular FormulaC23H45N5O3S
Molecular Weight471.71 g/mol
Exact Mass471.32
IUPAC Name1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESCC(C)N(S)CCNCC(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H45N5O3S/c1-16(2)28(32)13-11-24-14-18(22(3,4)5)25-21(31)26-19(23(6,7)8)20(30)27-12-9-10-17(27)15-29/h15-19,24,32H,9-14H2,1-8H3,(H2,25,26,31)
InChIKeyHKDZOWCMMGRFJB-UHFFFAOYSA-N
XLogP2.45
TPSA93.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.71
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-methylacetamide
CID 143354202
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-cyclohexyl-2-(2-formylpyrrolidin-1-yl)-2-oxoethyl]-3-[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]urea
CID 143104250
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[3,3-dimethyl-1-(4-sulfanylbutylamino)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;ethane;propane
CID 143354733
thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
CID 143352492
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
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbaldehyde
CID 171105326
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
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea
CID 143354092
(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
CID 173434438
(2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine
CID 143362983

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 143354824) is 1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is CC(C)N(S)CCNCC(NC(=O)NC(C(=O)N1CCCC1C=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
The InChIKey is HKDZOWCMMGRFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N5O3S/c1-16(2)28(32)13-11-24-14-18(22(3,4)5)25-21(31)26-19(23(6,7)8)20(30)27-12-9-10-17(27)15-29/h15-19,24,32H,9-14H2,1-8H3,(H2,25,26,31).
What are the key properties of 1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea?
1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 471.71 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-1-[2-[propan-2-yl(sulfanyl)amino]ethylamino]butan-2-yl]-3-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 143354824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).