[(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate

C29H32BrNO4 — CID 18655493

IUPAC[(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate
SMILESCC(=O)O[C@H]([C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](Br)Cc1cc(C)cc(C)c1
InChIInChI=1S/C29H32BrNO4/c1-20-14-21(2)16-25(15-20)17-26(30)28(35-22(3)32)27(18-23-10-6-4-7-11-23)31-29(33)34-19-24-12-8-5-9-13-24/h4-16,26-28H,17-19H2,1-3H3,(H,31,33)/t26-,27-,28-/m0/s1
InChIKeyRYIIYKUIHGUZQA-KCHLEUMXSA-N
MW538.48 g/mol
LogP6.08
Rot. Bonds10

About [(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate

[(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate (PubChem CID 18655493) has the molecular formula C29H32BrNO4 and a molecular weight of 538.48 g/mol. Its IUPAC name is [(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate
PubChem CID18655493
Molecular FormulaC29H32BrNO4
Molecular Weight538.48 g/mol
Exact Mass537.15
IUPAC Name[(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate
SMILESCC(=O)O[C@H]([C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](Br)Cc1cc(C)cc(C)c1
InChIInChI=1S/C29H32BrNO4/c1-20-14-21(2)16-25(15-20)17-26(30)28(35-22(3)32)27(18-23-10-6-4-7-11-23)31-29(33)34-19-24-12-8-5-9-13-24/h4-16,26-28H,17-19H2,1-3H3,(H,31,33)/t26-,27-,28-/m0/s1
InChIKeyRYIIYKUIHGUZQA-KCHLEUMXSA-N
XLogP6.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10676108
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl 2-acetyloxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 11123993
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-(phenylmethoxycarbonylamino)heptyl] acetate
CID 129257693
benzyl 2-acetyloxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 14377778
(2R,3S)-2-hydroxy-4-(4-methylsulfanylphenyl)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 57125389
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
[(3S)-1-methylsulfanyl-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 15381211

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate (CID 18655493) is [(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate is CC(=O)O[C@H]([C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](Br)Cc1cc(C)cc(C)c1.
What is the InChIKey of [(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate?
The InChIKey is RYIIYKUIHGUZQA-KCHLEUMXSA-N. The full InChI is InChI=1S/C29H32BrNO4/c1-20-14-21(2)16-25(15-20)17-26(30)28(35-22(3)32)27(18-23-10-6-4-7-11-23)31-29(33)34-19-24-12-8-5-9-13-24/h4-16,26-28H,17-19H2,1-3H3,(H,31,33)/t26-,27-,28-/m0/s1.
What are the key properties of [(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate?
[(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate has a molecular weight of 538.48 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2-bromo-1-(3,5-dimethylphenyl)-5-phenyl-4-(phenylmethoxycarbonylamino)pentan-3-yl] acetate is sourced from PubChem (CID 18655493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).