tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate

C34H48Cl2N2O4 — CID 10508107

IUPACtert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate
SMILESCCCCC(CC(CCc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H48Cl2N2O4/c1-9-10-11-25(32(41)42-34(5,6)7)18-24(30(39)38-29(31(40)37-8)33(2,3)4)17-14-22-12-15-23(16-13-22)26-19-27(35)21-28(36)20-26/h12-13,15-16,19-21,24-25,29H,9-11,14,17-18H2,1-8H3,(H,37,40)(H,38,39)/t24?,25?,29-/m1/s1
InChIKeyWAJFBEDVAIAZJI-KZNPQIALSA-N
MW619.67 g/mol
LogP8.02
Rot. Bonds13

About tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate

tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate (PubChem CID 10508107) has the molecular formula C34H48Cl2N2O4 and a molecular weight of 619.67 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate
PubChem CID10508107
Molecular FormulaC34H48Cl2N2O4
Molecular Weight619.67 g/mol
Exact Mass618.30
IUPAC Nametert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate
SMILESCCCCC(CC(CCc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H48Cl2N2O4/c1-9-10-11-25(32(41)42-34(5,6)7)18-24(30(39)38-29(31(40)37-8)33(2,3)4)17-14-22-12-15-23(16-13-22)26-19-27(35)21-28(36)20-26/h12-13,15-16,19-21,24-25,29H,9-11,14,17-18H2,1-8H3,(H,37,40)(H,38,39)/t24?,25?,29-/m1/s1
InChIKeyWAJFBEDVAIAZJI-KZNPQIALSA-N
XLogP8.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate with MolForge

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Related Compounds

tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-propylphenyl)hexanoate
CID 10839606
tert-butyl (2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
CID 10817778
tert-butyl 2-[4-[(3R,5S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]nonyl]phenyl]indole-1-carboxylate
CID 10747185
(2S,4S)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[4-(methylcarbamoyl)phenyl]phenyl]hexanoic acid
CID 135553895
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-formylphenyl)phenyl]hexanoic acid
CID 10554037
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-thiophen-3-ylphenyl)hexanoic acid
CID 10839119
(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid
CID 135553896
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-2-butyl-4-[2-[4-[4-(methylcarbamoyl)phenyl]phenyl]ethyl]pentanedioate
CID 10579155
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate
CID 10698879
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid
CID 135756426
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl]-6-[4-(4-fluorophenyl)phenyl]hexanoic acid
CID 10745725
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-(4-benzylphenyl)ethyl]-2-butylpentanedioate
CID 10554425

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate?
The IUPAC name of tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate (CID 10508107) is tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate.
What is the SMILES notation for tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate?
The canonical SMILES for tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate is CCCCC(CC(CCc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate?
The InChIKey is WAJFBEDVAIAZJI-KZNPQIALSA-N. The full InChI is InChI=1S/C34H48Cl2N2O4/c1-9-10-11-25(32(41)42-34(5,6)7)18-24(30(39)38-29(31(40)37-8)33(2,3)4)17-14-22-12-15-23(16-13-22)26-19-27(35)21-28(36)20-26/h12-13,15-16,19-21,24-25,29H,9-11,14,17-18H2,1-8H3,(H,37,40)(H,38,39)/t24?,25?,29-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate?
tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate has a molecular weight of 619.67 g/mol, XLogP of 8.02, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-butyl-6-[4-(3,5-dichlorophenyl)phenyl]-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]hexanoate is sourced from PubChem (CID 10508107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).