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

C31H37N5O3 — CID 10768491

IUPAC2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCNC(=O)NCCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C31H37N5O3/c1-31(2,32)29(38)35-26-17-16-24-9-5-7-11-27(24)36(28(26)37)20-21-12-14-23(15-13-21)25-10-6-4-8-22(25)18-19-34-30(39)33-3/h4-15,26H,16-20,32H2,1-3H3,(H,35,38)(H2,33,34,39)/t26-/m1/s1
InChIKeyYRYHFNAFGQUAGY-AREMUKBSSA-N
MW527.67 g/mol
LogP3.53
Rot. Bonds8

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

2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (PubChem CID 10768491) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
PubChem CID10768491
Molecular FormulaC31H37N5O3
Molecular Weight527.67 g/mol
Exact Mass527.29
IUPAC Name2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCNC(=O)NCCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C31H37N5O3/c1-31(2,32)29(38)35-26-17-16-24-9-5-7-11-27(24)36(28(26)37)20-21-12-14-23(15-13-21)25-10-6-4-8-22(25)18-19-34-30(39)33-3/h4-15,26H,16-20,32H2,1-3H3,(H,35,38)(H2,33,34,39)/t26-/m1/s1
InChIKeyYRYHFNAFGQUAGY-AREMUKBSSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The IUPAC name of 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (CID 10768491) is 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]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-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The canonical SMILES for 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is CNC(=O)NCCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1.
What is the InChIKey of 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The InChIKey is YRYHFNAFGQUAGY-AREMUKBSSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-31(2,32)29(38)35-26-17-16-24-9-5-7-11-27(24)36(28(26)37)20-21-12-14-23(15-13-21)25-10-6-4-8-22(25)18-19-34-30(39)33-3/h4-15,26H,16-20,32H2,1-3H3,(H,35,38)(H2,33,34,39)/t26-/m1/s1.
What are the key properties of 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide has a molecular weight of 527.67 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(3R)-1-[[4-[2-[2-(methylcarbamoylamino)ethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is sourced from PubChem (CID 10768491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).