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

C32H39N5O3 — CID 10506656

IUPAC2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCC(C)NC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C32H39N5O3/c1-21(2)35-31(40)34-19-25-10-5-7-11-26(25)23-15-13-22(14-16-23)20-37-28-12-8-6-9-24(28)17-18-27(29(37)38)36-30(39)32(3,4)33/h5-16,21,27H,17-20,33H2,1-4H3,(H,36,39)(H2,34,35,40)/t27-/m1/s1
InChIKeyBMYPJFOOBWAMPB-HHHXNRCGSA-N
MW541.70 g/mol
LogP4.26
Rot. Bonds8

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

2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (PubChem CID 10506656) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
PubChem CID10506656
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCC(C)NC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1
InChIInChI=1S/C32H39N5O3/c1-21(2)35-31(40)34-19-25-10-5-7-11-26(25)23-15-13-22(14-16-23)20-37-28-12-8-6-9-24(28)17-18-27(29(37)38)36-30(39)32(3,4)33/h5-16,21,27H,17-20,33H2,1-4H3,(H,36,39)(H2,34,35,40)/t27-/m1/s1
InChIKeyBMYPJFOOBWAMPB-HHHXNRCGSA-N
XLogP4.26
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-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)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The IUPAC name of 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (CID 10506656) is 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.
What is the SMILES notation for 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The canonical SMILES for 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is CC(C)NC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)N)CCc3ccccc32)cc1.
What is the InChIKey of 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The InChIKey is BMYPJFOOBWAMPB-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-21(2)35-31(40)34-19-25-10-5-7-11-26(25)23-15-13-22(14-16-23)20-37-28-12-8-6-9-24(28)17-18-27(29(37)38)36-30(39)32(3,4)33/h5-16,21,27H,17-20,33H2,1-4H3,(H,36,39)(H2,34,35,40)/t27-/m1/s1.
What are the key properties of 2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide has a molecular weight of 541.70 g/mol, XLogP of 4.26, 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)-2-oxo-1-[[4-[2-[(propan-2-ylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is sourced from PubChem (CID 10506656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).