(2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide

C34H42ClF3N6O5 — CID 24880934

IUPAC(2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(Cc2ccc(Cl)cc2)[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)C1
InChIInChI=1S/C34H42ClF3N6O5/c1-33(2,3)28(42-32(49)40-24-13-9-22(10-14-24)34(36,37)38)31(48)44-16-15-43(18-21-7-11-23(35)12-8-21)26(19-44)30(47)41-25(27(45)29(39)46)17-20-5-4-6-20/h7-14,20,25-26,28H,4-6,15-19H2,1-3H3,(H2,39,46)(H,41,47)(H2,40,42,49)/t25?,26-,28-/m1/s1
InChIKeyPNXUKIAWPOCGFI-BODSDZGOSA-N
MW707.19 g/mol
LogP4.34
Rot. Bonds11

About (2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide

(2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide (PubChem CID 24880934) has the molecular formula C34H42ClF3N6O5 and a molecular weight of 707.19 g/mol. Its IUPAC name is (2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide
PubChem CID24880934
Molecular FormulaC34H42ClF3N6O5
Molecular Weight707.19 g/mol
Exact Mass706.29
IUPAC Name(2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(Cc2ccc(Cl)cc2)[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)C1
InChIInChI=1S/C34H42ClF3N6O5/c1-33(2,3)28(42-32(49)40-24-13-9-22(10-14-24)34(36,37)38)31(48)44-16-15-43(18-21-7-11-23(35)12-8-21)26(19-44)30(47)41-25(27(45)29(39)46)17-20-5-4-6-20/h7-14,20,25-26,28H,4-6,15-19H2,1-3H3,(H2,39,46)(H,41,47)(H2,40,42,49)/t25?,26-,28-/m1/s1
InChIKeyPNXUKIAWPOCGFI-BODSDZGOSA-N
XLogP4.34
TPSA153.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.19
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 143101724
N-[(1S)-2-[[(2S)-1-[(3S)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-chlorobenzoyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 24881006
(3S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-phenylpiperidine-3-carboxamide
CID 24880300
N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(cyclohexylmethyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 59665660
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 58262796
1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(4-methyl-2-oxopiperazin-1-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
CID 58857998
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 143363383
N-[(1S)-2-[[(2S)-1-[3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 25103323
N-[(1S)-2-[[(2S)-1-[(3R)-3-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 24880732
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;bis(2-methylpropane)
CID 143102607
(2S,4S)-N-[(2R)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 130438377
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-(2-methylbut-3-en-2-yl)pyrrolidine-2-carboxamide
CID 146686296

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide (CID 24880934) is (2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide is CC(C)(C)[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(Cc2ccc(Cl)cc2)[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)C1.
What is the InChIKey of (2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide?
The InChIKey is PNXUKIAWPOCGFI-BODSDZGOSA-N. The full InChI is InChI=1S/C34H42ClF3N6O5/c1-33(2,3)28(42-32(49)40-24-13-9-22(10-14-24)34(36,37)38)31(48)44-16-15-43(18-21-7-11-23(35)12-8-21)26(19-44)30(47)41-25(27(45)29(39)46)17-20-5-4-6-20/h7-14,20,25-26,28H,4-6,15-19H2,1-3H3,(H2,39,46)(H,41,47)(H2,40,42,49)/t25?,26-,28-/m1/s1.
What are the key properties of (2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide?
(2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide has a molecular weight of 707.19 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(4-chlorophenyl)methyl]-4-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoyl]piperazine-2-carboxamide is sourced from PubChem (CID 24880934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).