(3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide

C21H26BrNO3 — CID 67982695

IUPAC(3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide
SMILESC[C@H](NC(=O)C[C@](O)(CC(C)(C)O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrNO3/c1-15(16-9-11-18(22)12-10-16)23-19(24)13-21(26,14-20(2,3)25)17-7-5-4-6-8-17/h4-12,15,25-26H,13-14H2,1-3H3,(H,23,24)/t15-,21-/m0/s1
InChIKeyKXFUKCIICDTIQJ-BTYIYWSLSA-N
MW420.35 g/mol
LogP4.07
Rot. Bonds7

About (3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide

(3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide (PubChem CID 67982695) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide
PubChem CID67982695
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name(3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide
SMILESC[C@H](NC(=O)C[C@](O)(CC(C)(C)O)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrNO3/c1-15(16-9-11-18(22)12-10-16)23-19(24)13-21(26,14-20(2,3)25)17-7-5-4-6-8-17/h4-12,15,25-26H,13-14H2,1-3H3,(H,23,24)/t15-,21-/m0/s1
InChIKeyKXFUKCIICDTIQJ-BTYIYWSLSA-N
XLogP4.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81353966
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359098
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359028
3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 5156149
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
(3R)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 8865880
N-[1-(4-bromophenyl)ethyl]-2-(2-methylphenyl)acetamide
CID 47106591
(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752320
(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 24635359
N-[(1S)-1-(4-bromophenyl)ethyl]-3-(tert-butylamino)propanamide
CID 81359603
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-hydroxy-2,2-diphenylacetate
CID 2673402

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide?
The IUPAC name of (3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide (CID 67982695) is (3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide.
What is the SMILES notation for (3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide?
The canonical SMILES for (3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide is C[C@H](NC(=O)C[C@](O)(CC(C)(C)O)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide?
The InChIKey is KXFUKCIICDTIQJ-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-15(16-9-11-18(22)12-10-16)23-19(24)13-21(26,14-20(2,3)25)17-7-5-4-6-8-17/h4-12,15,25-26H,13-14H2,1-3H3,(H,23,24)/t15-,21-/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide?
(3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide has a molecular weight of 420.35 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide is sourced from PubChem (CID 67982695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).