(2S)-N-[(3S)-1-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

C28H31N3O3 — CID 72950827

IUPAC(2S)-N-[(3S)-1-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESC=Cc1ccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)CCc4ccccc43)c(OC)ccc2c1
InChIInChI=1S/C28H31N3O3/c1-5-19-10-13-22-21(16-19)12-15-26(34-4)23(22)17-31-25-9-7-6-8-20(25)11-14-24(28(31)33)30-27(32)18(2)29-3/h5-10,12-13,15-16,18,24,29H,1,11,14,17H2,2-4H3,(H,30,32)/t18-,24-/m0/s1
InChIKeyGZMYNIIXRPRVKR-UUOWRZLLSA-N
MW457.57 g/mol
LogP4.06
Rot. Bonds7

About (2S)-N-[(3S)-1-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-1-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 72950827) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(6-ethenyl-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-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
PubChem CID72950827
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(2S)-N-[(3S)-1-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESC=Cc1ccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)CCc4ccccc43)c(OC)ccc2c1
InChIInChI=1S/C28H31N3O3/c1-5-19-10-13-22-21(16-19)12-15-26(34-4)23(22)17-31-25-9-7-6-8-20(25)11-14-24(28(31)33)30-27(32)18(2)29-3/h5-10,12-13,15-16,18,24,29H,1,11,14,17H2,2-4H3,(H,30,32)/t18-,24-/m0/s1
InChIKeyGZMYNIIXRPRVKR-UUOWRZLLSA-N
XLogP4.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.06
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-[(6-ethenyl-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-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 72950827) is (2S)-N-[(3S)-1-[(6-ethenyl-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-[(6-ethenyl-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-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is C=Cc1ccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)CCc4ccccc43)c(OC)ccc2c1.
What is the InChIKey of (2S)-N-[(3S)-1-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is GZMYNIIXRPRVKR-UUOWRZLLSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-5-19-10-13-22-21(16-19)12-15-26(34-4)23(22)17-31-25-9-7-6-8-20(25)11-14-24(28(31)33)30-27(32)18(2)29-3/h5-10,12-13,15-16,18,24,29H,1,11,14,17H2,2-4H3,(H,30,32)/t18-,24-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-1-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 457.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[(6-ethenyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 72950827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).