tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C32H47F3N4O8 — CID 162549639

IUPACtert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCNC(=O)C(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H47F3N4O8/c1-10-36-28(44)25(41)21(16-19-12-11-13-20(15-19)32(33,34)35)37-26(42)22(14-18(2)3)38-27(43)23(17-24(40)46-30(4,5)6)39-29(45)47-31(7,8)9/h11-13,15,18,21-23H,10,14,16-17H2,1-9H3,(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t21-,22-,23-/m0/s1
InChIKeyWROGTSRPHFWVGT-VABKMULXSA-N
MW672.74 g/mol
LogP3.59
Rot. Bonds14

About tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 162549639) has the molecular formula C32H47F3N4O8 and a molecular weight of 672.74 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID162549639
Molecular FormulaC32H47F3N4O8
Molecular Weight672.74 g/mol
Exact Mass672.33
IUPAC Nametert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCNC(=O)C(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H47F3N4O8/c1-10-36-28(44)25(41)21(16-19-12-11-13-20(15-19)32(33,34)35)37-26(42)22(14-18(2)3)38-27(43)23(17-24(40)46-30(4,5)6)39-29(45)47-31(7,8)9/h11-13,15,18,21-23H,10,14,16-17H2,1-9H3,(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t21-,22-,23-/m0/s1
InChIKeyWROGTSRPHFWVGT-VABKMULXSA-N
XLogP3.59
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.74
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
(2S)-2-(tert-butylcarbamoylamino)-N-[4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 118950333
tert-butyl N-[(2R)-1-[[(2S)-1-[[(3S)-1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10392353
ethyl (2S)-4-methyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentanoate
CID 22852507
tert-butyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10834469
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 162549639) is tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CCNC(=O)C(=O)[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is WROGTSRPHFWVGT-VABKMULXSA-N. The full InChI is InChI=1S/C32H47F3N4O8/c1-10-36-28(44)25(41)21(16-19-12-11-13-20(15-19)32(33,34)35)37-26(42)22(14-18(2)3)38-27(43)23(17-24(40)46-30(4,5)6)39-29(45)47-31(7,8)9/h11-13,15,18,21-23H,10,14,16-17H2,1-9H3,(H,36,44)(H,37,42)(H,38,43)(H,39,45)/t21-,22-,23-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 672.74 g/mol, XLogP of 3.59, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[3-(trifluoromethyl)phenyl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 162549639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).