N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide

C20H28F3N5O4 — CID 90756768

IUPACN-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide
SMILESCCC[C@H](NC(=O)c1ncc[nH]1)C(=O)N1CCCC1C(=O)N[C@@H](CCC)C(=O)C(F)(F)F
InChIInChI=1S/C20H28F3N5O4/c1-3-6-12(15(29)20(21,22)23)26-17(30)14-8-5-11-28(14)19(32)13(7-4-2)27-18(31)16-24-9-10-25-16/h9-10,12-14H,3-8,11H2,1-2H3,(H,24,25)(H,26,30)(H,27,31)/t12-,13-,14?/m0/s1
InChIKeyITBSRWNOSVCWED-RFHHWMCGSA-N
MW459.47 g/mol
LogP1.72
Rot. Bonds10

About N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide

N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide (PubChem CID 90756768) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide
PubChem CID90756768
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC NameN-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide
SMILESCCC[C@H](NC(=O)c1ncc[nH]1)C(=O)N1CCCC1C(=O)N[C@@H](CCC)C(=O)C(F)(F)F
InChIInChI=1S/C20H28F3N5O4/c1-3-6-12(15(29)20(21,22)23)26-17(30)14-8-5-11-28(14)19(32)13(7-4-2)27-18(31)16-24-9-10-25-16/h9-10,12-14H,3-8,11H2,1-2H3,(H,24,25)(H,26,30)(H,27,31)/t12-,13-,14?/m0/s1
InChIKeyITBSRWNOSVCWED-RFHHWMCGSA-N
XLogP1.72
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide (CID 90756768) is N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide is CCC[C@H](NC(=O)c1ncc[nH]1)C(=O)N1CCCC1C(=O)N[C@@H](CCC)C(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide?
The InChIKey is ITBSRWNOSVCWED-RFHHWMCGSA-N. The full InChI is InChI=1S/C20H28F3N5O4/c1-3-6-12(15(29)20(21,22)23)26-17(30)14-8-5-11-28(14)19(32)13(7-4-2)27-18(31)16-24-9-10-25-16/h9-10,12-14H,3-8,11H2,1-2H3,(H,24,25)(H,26,30)(H,27,31)/t12-,13-,14?/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide?
N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide has a molecular weight of 459.47 g/mol, XLogP of 1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[2-[[(3S)-1,1,1-trifluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]pentan-2-yl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 90756768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).