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

C28H33N3O3 — CID 72950157

IUPAC(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCCCOc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)CCc2ccccc21
InChIInChI=1S/C28H33N3O3/c1-4-17-34-26-16-14-20-9-5-7-11-22(20)23(26)18-31-25-12-8-6-10-21(25)13-15-24(28(31)33)30-27(32)19(2)29-3/h5-12,14,16,19,24,29H,4,13,15,17-18H2,1-3H3,(H,30,32)/t19-,24-/m0/s1
InChIKeyHOGBKQQBNHLBJZ-CYFREDJKSA-N
MW459.59 g/mol
LogP4.20
Rot. Bonds8

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

(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (PubChem CID 72950157) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
PubChem CID72950157
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCCCOc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)CCc2ccccc21
InChIInChI=1S/C28H33N3O3/c1-4-17-34-26-16-14-20-9-5-7-11-22(20)23(26)18-31-25-12-8-6-10-21(25)13-15-24(28(31)33)30-27(32)19(2)29-3/h5-12,14,16,19,24,29H,4,13,15,17-18H2,1-3H3,(H,30,32)/t19-,24-/m0/s1
InChIKeyHOGBKQQBNHLBJZ-CYFREDJKSA-N
XLogP4.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(methylamino)-N-[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
CID 72712339
(2S)-N-[(3S)-1-[(2-chloronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72948367
(2S)-N-[1-[(2-ethynylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134238865
(2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72948909
N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 118555890
N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118555836
N-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 123782555
N-[(3S)-1-[(3-methoxy-1,8-naphthyridin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134227480
(2S)-2-(methylamino)-N-[(3S)-1-(naphthalen-2-ylmethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 72712334
(2S)-2-(methylamino)-N-[1-[(3-methylquinolin-4-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 134238788
N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134227482
(2S)-N-[(3S)-1-[[2-methoxy-6-(1H-pyrazol-4-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72950822

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (CID 72950157) is (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is CCCOc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)CCc2ccccc21.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The InChIKey is HOGBKQQBNHLBJZ-CYFREDJKSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-4-17-34-26-16-14-20-9-5-7-11-22(20)23(26)18-31-25-12-8-6-10-21(25)13-15-24(28(31)33)30-27(32)19(2)29-3/h5-12,14,16,19,24,29H,4,13,15,17-18H2,1-3H3,(H,30,32)/t19-,24-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide has a molecular weight of 459.59 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is sourced from PubChem (CID 72950157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).