2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine

C25H49N5O2S — CID 163386904

IUPAC2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine
SMILESCCSC1CCCCC1N.COCC1CCCN1C(=O)C(N(N)/C=C(\N)C1CC1)C(C)(C)C
InChIInChI=1S/C17H32N4O2.C8H17NS/c1-17(2,3)15(21(19)10-14(18)12-7-8-12)16(22)20-9-5-6-13(20)11-23-4;1-2-10-8-6-4-3-5-7(8)9/h10,12-13,15H,5-9,11,18-19H2,1-4H3;7-8H,2-6,9H2,1H3/b14-10-;
InChIKeyBFWBRFNCQPJGSA-DZOOLQPHSA-N
MW483.77 g/mol
LogP3.43
Rot. Bonds8

About 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine (PubChem CID 163386904) has the molecular formula C25H49N5O2S and a molecular weight of 483.77 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine
PubChem CID163386904
Molecular FormulaC25H49N5O2S
Molecular Weight483.77 g/mol
Exact Mass483.36
IUPAC Name2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine
SMILESCCSC1CCCCC1N.COCC1CCCN1C(=O)C(N(N)/C=C(\N)C1CC1)C(C)(C)C
InChIInChI=1S/C17H32N4O2.C8H17NS/c1-17(2,3)15(21(19)10-14(18)12-7-8-12)16(22)20-9-5-6-13(20)11-23-4;1-2-10-8-6-4-3-5-7(8)9/h10,12-13,15H,5-9,11,18-19H2,1-4H3;7-8H,2-6,9H2,1H3/b14-10-;
InChIKeyBFWBRFNCQPJGSA-DZOOLQPHSA-N
XLogP3.43
TPSA110.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.77
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;formic acid
CID 163300619
(2R)-2-chloro-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 129499508
N-[1-cyclohexyl-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
CID 70315088
cyclohexyl-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110869949
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 124686128
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
methyl 2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-2-yl]acetate
CID 61157077
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
(2S)-1-[(Z,5R)-5,6-dimethylhept-3-en-3-yl]-2-(methoxymethyl)pyrrolidine
CID 10823923
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane
CID 178050094

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine?
The IUPAC name of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine (CID 163386904) is 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine.
What is the SMILES notation for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine?
The canonical SMILES for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine is CCSC1CCCCC1N.COCC1CCCN1C(=O)C(N(N)/C=C(\N)C1CC1)C(C)(C)C.
What is the InChIKey of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine?
The InChIKey is BFWBRFNCQPJGSA-DZOOLQPHSA-N. The full InChI is InChI=1S/C17H32N4O2.C8H17NS/c1-17(2,3)15(21(19)10-14(18)12-7-8-12)16(22)20-9-5-6-13(20)11-23-4;1-2-10-8-6-4-3-5-7(8)9/h10,12-13,15H,5-9,11,18-19H2,1-4H3;7-8H,2-6,9H2,1H3/b14-10-;.
What are the key properties of 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine?
2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine has a molecular weight of 483.77 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-1-[2-(methoxymethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-ethylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 163386904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).