(3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride

C20H37Cl2N3O3 — CID 69361052

IUPAC(3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride
SMILESCCC[C@@H](O)C(NC[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)NCC(C)C.Cl.Cl
InChIInChI=1S/C20H35N3O3.2ClH/c1-4-8-17(24)19(20(26)23-12-14(2)3)22-13-18(25)16(21)11-15-9-6-5-7-10-15;;/h5-7,9-10,14,16-19,22,24-25H,4,8,11-13,21H2,1-3H3,(H,23,26);2*1H/t16-,17+,18+,19?;;/m0../s1
InChIKeyMIRDYZQBSCSZBS-HPFBIVBDSA-N
MW438.44 g/mol
LogP1.65
Rot. Bonds12

About (3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride

(3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride (PubChem CID 69361052) has the molecular formula C20H37Cl2N3O3 and a molecular weight of 438.44 g/mol. Its IUPAC name is (3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride.

Molecular Properties

Compound Name(3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride
PubChem CID69361052
Molecular FormulaC20H37Cl2N3O3
Molecular Weight438.44 g/mol
Exact Mass437.22
IUPAC Name(3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride
SMILESCCC[C@@H](O)C(NC[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)NCC(C)C.Cl.Cl
InChIInChI=1S/C20H35N3O3.2ClH/c1-4-8-17(24)19(20(26)23-12-14(2)3)22-13-18(25)16(21)11-15-9-6-5-7-10-15;;/h5-7,9-10,14,16-19,22,24-25H,4,8,11-13,21H2,1-3H3,(H,23,26);2*1H/t16-,17+,18+,19?;;/m0../s1
InChIKeyMIRDYZQBSCSZBS-HPFBIVBDSA-N
XLogP1.65
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride with MolForge

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Related Compounds

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[3-hydroxy-1-(2-methylpropylamino)-1-oxohexan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
CID 69359435
(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-4-methyl-N-propylpentanamide
CID 175222967
(4S,5S)-5-amino-4-hydroxy-N-(2-methylpropyl)-6-phenylhexanamide
CID 68900392
2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 151933691
(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid
CID 57064467
(2S)-2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-2-phenylacetamide
CID 68611708
(2R)-2-amino-N-(2-hydroxypentyl)-3-phenylpropanamide
CID 103796801
(2S)-2-[[(2S,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylmethoxypropanamide
CID 90996076
benzyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]carbamate;hydrochloride
CID 69358558
(2R,4S)-5-amino-4-hydroxy-N-(2-hydroxyethyl)-2-(2-methylpropyl)-6-phenylhexanamide
CID 68900812
(2S)-2-amino-N-(1-phenylpentan-2-yl)propanamide
CID 119317190
(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-N-cyclohexylpropanamide
CID 69359753

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride?
The IUPAC name of (3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride (CID 69361052) is (3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride.
What is the SMILES notation for (3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride?
The canonical SMILES for (3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride is CCC[C@@H](O)C(NC[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)NCC(C)C.Cl.Cl.
What is the InChIKey of (3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride?
The InChIKey is MIRDYZQBSCSZBS-HPFBIVBDSA-N. The full InChI is InChI=1S/C20H35N3O3.2ClH/c1-4-8-17(24)19(20(26)23-12-14(2)3)22-13-18(25)16(21)11-15-9-6-5-7-10-15;;/h5-7,9-10,14,16-19,22,24-25H,4,8,11-13,21H2,1-3H3,(H,23,26);2*1H/t16-,17+,18+,19?;;/m0../s1.
What are the key properties of (3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride?
(3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride has a molecular weight of 438.44 g/mol, XLogP of 1.65, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-N-(2-methylpropyl)hexanamide;dihydrochloride is sourced from PubChem (CID 69361052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).