2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

C37H39F3N6O5 — CID 59976042

IUPAC2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C37H39F3N6O5/c1-37(2,41)36(50)43-30(21-51-20-23-6-4-3-5-7-23)34(48)44-31-19-46(22-42-31)32(26-10-13-28(39)29(40)18-26)35(49)45-16-14-25(15-17-45)33(47)24-8-11-27(38)12-9-24/h3-13,18-19,22,25,30,32H,14-17,20-21,41H2,1-2H3,(H,43,50)(H,44,48)/t30-,32?/m1/s1
InChIKeyNWVOCXHMHVDXOL-VETVTEPKSA-N
MW704.75 g/mol
LogP4.39
Rot. Bonds13

About 2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide

2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (PubChem CID 59976042) has the molecular formula C37H39F3N6O5 and a molecular weight of 704.75 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
PubChem CID59976042
Molecular FormulaC37H39F3N6O5
Molecular Weight704.75 g/mol
Exact Mass704.29
IUPAC Name2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C37H39F3N6O5/c1-37(2,41)36(50)43-30(21-51-20-23-6-4-3-5-7-23)34(48)44-31-19-46(22-42-31)32(26-10-13-28(39)29(40)18-26)35(49)45-16-14-25(15-17-45)33(47)24-8-11-27(38)12-9-24/h3-13,18-19,22,25,30,32H,14-17,20-21,41H2,1-2H3,(H,43,50)(H,44,48)/t30-,32?/m1/s1
InChIKeyNWVOCXHMHVDXOL-VETVTEPKSA-N
XLogP4.39
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.75
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide (CID 59976042) is 2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(C(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccc(F)c(F)c2)cn1.
What is the InChIKey of 2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
The InChIKey is NWVOCXHMHVDXOL-VETVTEPKSA-N. The full InChI is InChI=1S/C37H39F3N6O5/c1-37(2,41)36(50)43-30(21-51-20-23-6-4-3-5-7-23)34(48)44-31-19-46(22-42-31)32(26-10-13-28(39)29(40)18-26)35(49)45-16-14-25(15-17-45)33(47)24-8-11-27(38)12-9-24/h3-13,18-19,22,25,30,32H,14-17,20-21,41H2,1-2H3,(H,43,50)(H,44,48)/t30-,32?/m1/s1.
What are the key properties of 2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide?
2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide has a molecular weight of 704.75 g/mol, XLogP of 4.39, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-[[1-[1-(3,4-difluorophenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 59976042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).