(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide

C25H35F2N5O3 — CID 163437711

IUPAC(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide
SMILESCC(C)CCC(=O)N[C@@H](CC(=O)N(C)C(C)C)C(=O)N[C@@H](C)C1N=CC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C25H35F2N5O3/c1-14(2)7-10-22(33)30-20(12-23(34)32(6)15(3)4)25(35)29-16(5)24-28-13-21(31-24)18-9-8-17(26)11-19(18)27/h8-9,11,13-16,20,24H,7,10,12H2,1-6H3,(H,29,35)(H,30,33)/t16-,20-,24?/m0/s1
InChIKeyAVWVTBZREXZEHJ-BYBWFGQUSA-N
MW491.58 g/mol
LogP2.85
Rot. Bonds11

About (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide

(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide (PubChem CID 163437711) has the molecular formula C25H35F2N5O3 and a molecular weight of 491.58 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide
PubChem CID163437711
Molecular FormulaC25H35F2N5O3
Molecular Weight491.58 g/mol
Exact Mass491.27
IUPAC Name(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide
SMILESCC(C)CCC(=O)N[C@@H](CC(=O)N(C)C(C)C)C(=O)N[C@@H](C)C1N=CC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C25H35F2N5O3/c1-14(2)7-10-22(33)30-20(12-23(34)32(6)15(3)4)25(35)29-16(5)24-28-13-21(31-24)18-9-8-17(26)11-19(18)27/h8-9,11,13-16,20,24H,7,10,12H2,1-6H3,(H,29,35)(H,30,33)/t16-,20-,24?/m0/s1
InChIKeyAVWVTBZREXZEHJ-BYBWFGQUSA-N
XLogP2.85
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide (CID 163437711) is (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide is CC(C)CCC(=O)N[C@@H](CC(=O)N(C)C(C)C)C(=O)N[C@@H](C)C1N=CC(c2ccc(F)cc2F)=N1.
What is the InChIKey of (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide?
The InChIKey is AVWVTBZREXZEHJ-BYBWFGQUSA-N. The full InChI is InChI=1S/C25H35F2N5O3/c1-14(2)7-10-22(33)30-20(12-23(34)32(6)15(3)4)25(35)29-16(5)24-28-13-21(31-24)18-9-8-17(26)11-19(18)27/h8-9,11,13-16,20,24H,7,10,12H2,1-6H3,(H,29,35)(H,30,33)/t16-,20-,24?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide?
(2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide has a molecular weight of 491.58 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-(2,4-difluorophenyl)-2H-imidazol-2-yl]ethyl]-N'-methyl-2-(4-methylpentanoylamino)-N'-propan-2-ylbutanediamide is sourced from PubChem (CID 163437711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).