tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate

C37H45ClN2O4 — CID 57199630

IUPACtert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate
SMILESCC(NC(=O)[C@@H](NC(=O)[C@H](CC=Cc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C37H45ClN2O4/c1-25(27-16-10-8-11-17-27)39-35(43)33(36(2,3)4)40-34(42)29(24-32(41)44-37(5,6)7)20-14-15-26-21-22-30(31(38)23-26)28-18-12-9-13-19-28/h8-19,21-23,25,29,33H,20,24H2,1-7H3,(H,39,43)(H,40,42)/t25?,29-,33-/m1/s1
InChIKeyGPBGDCOVTHVDDM-GGHAUBNYSA-N
MW617.23 g/mol
LogP8.17
Rot. Bonds11

About tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate

tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate (PubChem CID 57199630) has the molecular formula C37H45ClN2O4 and a molecular weight of 617.23 g/mol. Its IUPAC name is tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate
PubChem CID57199630
Molecular FormulaC37H45ClN2O4
Molecular Weight617.23 g/mol
Exact Mass616.31
IUPAC Nametert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate
SMILESCC(NC(=O)[C@@H](NC(=O)[C@H](CC=Cc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C37H45ClN2O4/c1-25(27-16-10-8-11-17-27)39-35(43)33(36(2,3)4)40-34(42)29(24-32(41)44-37(5,6)7)20-14-15-26-21-22-30(31(38)23-26)28-18-12-9-13-19-28/h8-19,21-23,25,29,33H,20,24H2,1-7H3,(H,39,43)(H,40,42)/t25?,29-,33-/m1/s1
InChIKeyGPBGDCOVTHVDDM-GGHAUBNYSA-N
XLogP8.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.23
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate
CID 59875787
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenoxyphenyl)hexanoate;tert-butyl (E,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenoxyphenyl)hex-5-enoate;tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]hex-5-enoate;(3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenoxyphenyl)hexanoic acid;methane
CID 158764380
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
CID 22950109
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
tert-butyl (3R)-3-amino-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
CID 167312578
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 11038657
tert-butyl 3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918820
3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
CID 18319193
tert-butyl (3S)-3-(benzhydrylideneamino)-4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 11328570
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
(E,2R)-2-[(2S)-2-[[(E,2R)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylpent-4-enoyl]amino]propyl]-5-phenylpent-4-enoic acid
CID 100974902
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]carbamoyl]-6-(4-phenylphenyl)hex-5-ynoate
CID 57052852

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate?
The IUPAC name of tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate (CID 57199630) is tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate.
What is the SMILES notation for tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate?
The canonical SMILES for tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate is CC(NC(=O)[C@@H](NC(=O)[C@H](CC=Cc1ccc(-c2ccccc2)c(Cl)c1)CC(=O)OC(C)(C)C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate?
The InChIKey is GPBGDCOVTHVDDM-GGHAUBNYSA-N. The full InChI is InChI=1S/C37H45ClN2O4/c1-25(27-16-10-8-11-17-27)39-35(43)33(36(2,3)4)40-34(42)29(24-32(41)44-37(5,6)7)20-14-15-26-21-22-30(31(38)23-26)28-18-12-9-13-19-28/h8-19,21-23,25,29,33H,20,24H2,1-7H3,(H,39,43)(H,40,42)/t25?,29-,33-/m1/s1.
What are the key properties of tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate?
tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate has a molecular weight of 617.23 g/mol, XLogP of 8.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-6-(3-chloro-4-phenylphenyl)-3-[[(2S)-3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]hex-5-enoate is sourced from PubChem (CID 57199630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).