1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride

C40H73Cl2N5O4 — CID 161337763

IUPAC1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride
SMILESC.CC(C)CN(C[C@@H](O)[C@@H](C)Cc1ccccc1)C(=O)NC(C)(C)C.CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)NC(C)(C)C.Cl.Cl
InChIInChI=1S/C20H34N2O2.C19H33N3O2.CH4.2ClH/c1-15(2)13-22(19(24)21-20(4,5)6)14-18(23)16(3)12-17-10-8-7-9-11-17;1-14(2)12-22(18(24)21-19(3,4)5)13-17(23)16(20)11-15-9-7-6-8-10-15;;;/h7-11,15-16,18,23H,12-14H2,1-6H3,(H,21,24);6-10,14,16-17,23H,11-13,20H2,1-5H3,(H,21,24);1H4;2*1H/t16-,18+;16-,17+;;;/m00.../s1
InChIKeyMVLXQPUFOSIQBG-NMGVLZOXSA-N
MW758.96 g/mol
LogP7.56
Rot. Bonds14

About 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride

1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride (PubChem CID 161337763) has the molecular formula C40H73Cl2N5O4 and a molecular weight of 758.96 g/mol. Its IUPAC name is 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride.

Molecular Properties

Compound Name1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride
PubChem CID161337763
Molecular FormulaC40H73Cl2N5O4
Molecular Weight758.96 g/mol
Exact Mass757.50
IUPAC Name1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride
SMILESC.CC(C)CN(C[C@@H](O)[C@@H](C)Cc1ccccc1)C(=O)NC(C)(C)C.CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)NC(C)(C)C.Cl.Cl
InChIInChI=1S/C20H34N2O2.C19H33N3O2.CH4.2ClH/c1-15(2)13-22(19(24)21-20(4,5)6)14-18(23)16(3)12-17-10-8-7-9-11-17;1-14(2)12-22(18(24)21-19(3,4)5)13-17(23)16(20)11-15-9-7-6-8-10-15;;;/h7-11,15-16,18,23H,12-14H2,1-6H3,(H,21,24);6-10,14,16-17,23H,11-13,20H2,1-5H3,(H,21,24);1H4;2*1H/t16-,18+;16-,17+;;;/m00.../s1
InChIKeyMVLXQPUFOSIQBG-NMGVLZOXSA-N
XLogP7.56
TPSA131.16 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 57.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride with MolForge

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Related Compounds

1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(pyridin-4-ylmethyl)urea
CID 10248605
[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)carbamic acid
CID 68714572
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
(2S,3S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 10514918
(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 154522413
(2R,3S)-3-amino-1-[N-(2-methylpropyl)anilino]-4-phenylbutan-2-ol
CID 141117226
2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid
CID 23560256
3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide
CID 67743095
N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 20673470
2-amino-N-ethyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 43273815
(2S)-2-amino-N-ethyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 55150348
(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride
CID 118949513

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride?
The IUPAC name of 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride (CID 161337763) is 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride.
What is the SMILES notation for 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride?
The canonical SMILES for 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride is C.CC(C)CN(C[C@@H](O)[C@@H](C)Cc1ccccc1)C(=O)NC(C)(C)C.CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)NC(C)(C)C.Cl.Cl.
What is the InChIKey of 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride?
The InChIKey is MVLXQPUFOSIQBG-NMGVLZOXSA-N. The full InChI is InChI=1S/C20H34N2O2.C19H33N3O2.CH4.2ClH/c1-15(2)13-22(19(24)21-20(4,5)6)14-18(23)16(3)12-17-10-8-7-9-11-17;1-14(2)12-22(18(24)21-19(3,4)5)13-17(23)16(20)11-15-9-7-6-8-10-15;;;/h7-11,15-16,18,23H,12-14H2,1-6H3,(H,21,24);6-10,14,16-17,23H,11-13,20H2,1-5H3,(H,21,24);1H4;2*1H/t16-,18+;16-,17+;;;/m00.../s1.
What are the key properties of 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride?
1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride has a molecular weight of 758.96 g/mol, XLogP of 7.56, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-tert-butyl-1-(2-methylpropyl)urea;3-tert-butyl-1-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-1-(2-methylpropyl)urea;methane;dihydrochloride is sourced from PubChem (CID 161337763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).