(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

C26H29N3O3 — CID 72712559

IUPAC(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
InChIInChI=1S/C26H29N3O3/c1-17(27-2)25(30)28-22-14-12-19-9-5-7-11-23(19)29(26(22)31)16-21-20-10-6-4-8-18(20)13-15-24(21)32-3/h4-11,13,15,17,22,27H,12,14,16H2,1-3H3,(H,28,30)/t17-,22-/m0/s1
InChIKeyPACPNZXRYSXEIY-JTSKRJEESA-N
MW431.54 g/mol
LogP3.42
Rot. Bonds6

About (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 72712559) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
PubChem CID72712559
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
InChIInChI=1S/C26H29N3O3/c1-17(27-2)25(30)28-22-14-12-19-9-5-7-11-23(19)29(26(22)31)16-21-20-10-6-4-8-18(20)13-15-24(21)32-3/h4-11,13,15,17,22,27H,12,14,16H2,1-3H3,(H,28,30)/t17-,22-/m0/s1
InChIKeyPACPNZXRYSXEIY-JTSKRJEESA-N
XLogP3.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 72712559) is (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is PACPNZXRYSXEIY-JTSKRJEESA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17(27-2)25(30)28-22-14-12-19-9-5-7-11-23(19)29(26(22)31)16-21-20-10-6-4-8-18(20)13-15-24(21)32-3/h4-11,13,15,17,22,27H,12,14,16H2,1-3H3,(H,28,30)/t17-,22-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 431.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 72712559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).