3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

C31H34N6O4 — CID 18657986

IUPAC3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
SMILESCNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)ccc2o1
InChIInChI=1S/C31H34N6O4/c1-31(2,32)17-27(38)34-23-14-13-20-8-4-7-11-25(20)37(29(23)39)18-19-12-15-26-24(16-19)35-28(41-26)21-9-5-6-10-22(21)36-30(40)33-3/h4-12,15-16,23H,13-14,17-18,32H2,1-3H3,(H,34,38)(H2,33,36,40)/t23-/m1/s1
InChIKeyVTTJJIVVRUGDAS-HSZRJFAPSA-N
MW554.65 g/mol
LogP4.34
Rot. Bonds7

About 3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 18657986) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

Compound Name3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
PubChem CID18657986
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
SMILESCNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)ccc2o1
InChIInChI=1S/C31H34N6O4/c1-31(2,32)17-27(38)34-23-14-13-20-8-4-7-11-25(20)37(29(23)39)18-19-12-15-26-24(16-19)35-28(41-26)21-9-5-6-10-22(21)36-30(40)33-3/h4-12,15-16,23H,13-14,17-18,32H2,1-3H3,(H,34,38)(H2,33,36,40)/t23-/m1/s1
InChIKeyVTTJJIVVRUGDAS-HSZRJFAPSA-N
XLogP4.34
TPSA142.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The IUPAC name of 3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 18657986) is 3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.
What is the SMILES notation for 3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The canonical SMILES for 3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is CNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)ccc2o1.
What is the InChIKey of 3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The InChIKey is VTTJJIVVRUGDAS-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-31(2,32)17-27(38)34-23-14-13-20-8-4-7-11-25(20)37(29(23)39)18-19-12-15-26-24(16-19)35-28(41-26)21-9-5-6-10-22(21)36-30(40)33-3/h4-12,15-16,23H,13-14,17-18,32H2,1-3H3,(H,34,38)(H2,33,36,40)/t23-/m1/s1.
What are the key properties of 3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 554.65 g/mol, XLogP of 4.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 18657986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).