(2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide

C27H43F3N4O7S — CID 177280035

IUPAC(2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide
SMILESCOCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC(C(C)(C)C)CCN1C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C27H43F3N4O7S/c1-26(2,3)18-10-12-34(25(38)22(16-7-5-6-8-16)33-42(39,40)27(28,29)30)20(14-18)24(37)32-19(21(35)15-41-4)13-17-9-11-31-23(17)36/h16-20,22,33H,5-15H2,1-4H3,(H,31,36)(H,32,37)/t17-,18?,19-,20-,22-/m0/s1
InChIKeyKMDWTKPWYCXRGD-WEUWXEAESA-N
MW624.72 g/mol
LogP1.86
Rot. Bonds11

About (2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide

(2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide (PubChem CID 177280035) has the molecular formula C27H43F3N4O7S and a molecular weight of 624.72 g/mol. Its IUPAC name is (2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide
PubChem CID177280035
Molecular FormulaC27H43F3N4O7S
Molecular Weight624.72 g/mol
Exact Mass624.28
IUPAC Name(2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide
SMILESCOCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC(C(C)(C)C)CCN1C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C27H43F3N4O7S/c1-26(2,3)18-10-12-34(25(38)22(16-7-5-6-8-16)33-42(39,40)27(28,29)30)20(14-18)24(37)32-19(21(35)15-41-4)13-17-9-11-31-23(17)36/h16-20,22,33H,5-15H2,1-4H3,(H,31,36)(H,32,37)/t17-,18?,19-,20-,22-/m0/s1
InChIKeyKMDWTKPWYCXRGD-WEUWXEAESA-N
XLogP1.86
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.72
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
CID 175228402
(2S,4R)-4-tert-butyl-1-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]piperidine-2-carboxamide
CID 166170202
(2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 176958760
tert-butyl (2S,4R)-2-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 164701803
1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide
CID 176958834
(1R,3S,5R)-2-[2-(tert-butylamino)-2-oxoacetyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166169768
(2S,4R)-N-[(2S)-4-(2,4-difluorophenoxy)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-methyl-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperidine-2-carboxamide
CID 177280036
(6S)-5-(2-methoxybutanoyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 166170480
N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 176958838
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737
(7S)-6-[(2R)-2-hydroxy-4-methylpentanoyl]-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-6-azaspiro[2.5]octane-7-carboxamide
CID 166170516
2-[(2R)-3-cyclopropyl-2-hydroxypropanoyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 175537376

Frequently Asked Questions

What is the IUPAC name of (2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide (CID 177280035) is (2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide is COCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CC(C(C)(C)C)CCN1C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)C1CCCC1.
What is the InChIKey of (2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide?
The InChIKey is KMDWTKPWYCXRGD-WEUWXEAESA-N. The full InChI is InChI=1S/C27H43F3N4O7S/c1-26(2,3)18-10-12-34(25(38)22(16-7-5-6-8-16)33-42(39,40)27(28,29)30)20(14-18)24(37)32-19(21(35)15-41-4)13-17-9-11-31-23(17)36/h16-20,22,33H,5-15H2,1-4H3,(H,31,36)(H,32,37)/t17-,18?,19-,20-,22-/m0/s1.
What are the key properties of (2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide?
(2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide has a molecular weight of 624.72 g/mol, XLogP of 1.86, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-tert-butyl-1-[(2S)-2-cyclopentyl-2-(trifluoromethylsulfonylamino)acetyl]-N-[(2S)-4-methoxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 177280035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).