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

C31H37N5O3 — CID 10744704

IUPAC3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
SMILESCNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C31H37N5O3/c1-31(2,32)18-28(37)35-26-17-16-23-8-5-7-11-27(23)36(29(26)38)20-21-12-14-22(15-13-21)25-10-6-4-9-24(25)19-34-30(39)33-3/h4-15,26H,16-20,32H2,1-3H3,(H,35,37)(H2,33,34,39)/t26-/m1/s1
InChIKeyDDHRZXVHYVZDBS-AREMUKBSSA-N
MW527.67 g/mol
LogP3.87
Rot. Bonds8

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

3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 10744704) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

Compound Name3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
PubChem CID10744704
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
SMILESCNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C31H37N5O3/c1-31(2,32)18-28(37)35-26-17-16-23-8-5-7-11-27(23)36(29(26)38)20-21-12-14-22(15-13-21)25-10-6-4-9-24(25)19-34-30(39)33-3/h4-15,26H,16-20,32H2,1-3H3,(H,35,37)(H2,33,34,39)/t26-/m1/s1
InChIKeyDDHRZXVHYVZDBS-AREMUKBSSA-N
XLogP3.87
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The IUPAC name of 3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 10744704) is 3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]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-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The canonical SMILES for 3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1.
What is the InChIKey of 3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
The InChIKey is DDHRZXVHYVZDBS-AREMUKBSSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-31(2,32)18-28(37)35-26-17-16-23-8-5-7-11-27(23)36(29(26)38)20-21-12-14-22(15-13-21)25-10-6-4-9-24(25)19-34-30(39)33-3/h4-15,26H,16-20,32H2,1-3H3,(H,35,37)(H2,33,34,39)/t26-/m1/s1.
What are the key properties of 3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide?
3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 527.67 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 10744704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).