N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide

C32H37FN4O5 — CID 44503526

IUPACN-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C32H37FN4O5/c1-21-18-37(22(2)20-38)31(40)17-24-16-27(34-30(39)15-23-7-5-4-6-8-23)13-14-28(24)42-29(21)19-36(3)32(41)35-26-11-9-25(33)10-12-26/h4-14,16,21-22,29,38H,15,17-20H2,1-3H3,(H,34,39)(H,35,41)/t21-,22-,29+/m1/s1
InChIKeyXOBPPWCODGCJMQ-QLVXXPONSA-N
MW576.67 g/mol
LogP4.32
Rot. Bonds8

About N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide

N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide (PubChem CID 44503526) has the molecular formula C32H37FN4O5 and a molecular weight of 576.67 g/mol. Its IUPAC name is N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
PubChem CID44503526
Molecular FormulaC32H37FN4O5
Molecular Weight576.67 g/mol
Exact Mass576.27
IUPAC NameN-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C32H37FN4O5/c1-21-18-37(22(2)20-38)31(40)17-24-16-27(34-30(39)15-23-7-5-4-6-8-23)13-14-28(24)42-29(21)19-36(3)32(41)35-26-11-9-25(33)10-12-26/h4-14,16,21-22,29,38H,15,17-20H2,1-3H3,(H,34,39)(H,35,41)/t21-,22-,29+/m1/s1
InChIKeyXOBPPWCODGCJMQ-QLVXXPONSA-N
XLogP4.32
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.67
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide with MolForge

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Related Compounds

N-[(2R,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44500350
N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 54614260
N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44504593
N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44501858
N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(naphthalen-1-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44504431
N-[(2S,3R)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44502135
3-(4-fluorophenyl)-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(propan-2-ylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 54613877
1-[(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea
CID 44502098
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44504872
3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-(methanesulfonamido)-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44503724
N'-(2-aminophenyl)-N-[(2S,3S)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 44506643
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
CID 44616815

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide?
The IUPAC name of N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide (CID 44503526) is N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide is C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide?
The InChIKey is XOBPPWCODGCJMQ-QLVXXPONSA-N. The full InChI is InChI=1S/C32H37FN4O5/c1-21-18-37(22(2)20-38)31(40)17-24-16-27(34-30(39)15-23-7-5-4-6-8-23)13-14-28(24)42-29(21)19-36(3)32(41)35-26-11-9-25(33)10-12-26/h4-14,16,21-22,29,38H,15,17-20H2,1-3H3,(H,34,39)(H,35,41)/t21-,22-,29+/m1/s1.
What are the key properties of N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide?
N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide has a molecular weight of 576.67 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide is sourced from PubChem (CID 44503526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).