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

C30H32N6O4 — CID 18657957

IUPAC2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)C(C)(C)N)CCc4ccccc43)ccc2o1
InChIInChI=1S/C30H32N6O4/c1-30(2,31)28(38)34-22-14-13-19-8-4-7-11-24(19)36(27(22)37)17-18-12-15-25-23(16-18)33-26(40-25)20-9-5-6-10-21(20)35-29(39)32-3/h4-12,15-16,22H,13-14,17,31H2,1-3H3,(H,34,38)(H2,32,35,39)/t22-/m1/s1
InChIKeyNPZYAXBHJJTJQM-JOCHJYFZSA-N
MW540.62 g/mol
LogP3.95
Rot. Bonds6

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

2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (PubChem CID 18657957) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
PubChem CID18657957
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Name2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)C(C)(C)N)CCc4ccccc43)ccc2o1
InChIInChI=1S/C30H32N6O4/c1-30(2,31)28(38)34-22-14-13-19-8-4-7-11-24(19)36(27(22)37)17-18-12-15-25-23(16-18)33-26(40-25)20-9-5-6-10-21(20)35-29(39)32-3/h4-12,15-16,22H,13-14,17,31H2,1-3H3,(H,34,38)(H2,32,35,39)/t22-/m1/s1
InChIKeyNPZYAXBHJJTJQM-JOCHJYFZSA-N
XLogP3.95
TPSA142.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The IUPAC name of 2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (CID 18657957) is 2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.
What is the SMILES notation for 2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The canonical SMILES for 2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is CNC(=O)Nc1ccccc1-c1nc2cc(CN3C(=O)[C@H](NC(=O)C(C)(C)N)CCc4ccccc43)ccc2o1.
What is the InChIKey of 2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The InChIKey is NPZYAXBHJJTJQM-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-30(2,31)28(38)34-22-14-13-19-8-4-7-11-24(19)36(27(22)37)17-18-12-15-25-23(16-18)33-26(40-25)20-9-5-6-10-21(20)35-29(39)32-3/h4-12,15-16,22H,13-14,17,31H2,1-3H3,(H,34,38)(H2,32,35,39)/t22-/m1/s1.
What are the key properties of 2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide has a molecular weight of 540.62 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(3R)-1-[[2-[2-(methylcarbamoylamino)phenyl]-1,3-benzoxazol-5-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is sourced from PubChem (CID 18657957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).