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

C29H35N3O3 — CID 72949100

IUPAC(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(COC(C)C)c3ccccc23)C1=O
InChIInChI=1S/C29H35N3O3/c1-19(2)35-18-23-14-13-22(24-10-6-7-11-25(23)24)17-32-27-12-8-5-9-21(27)15-16-26(29(32)34)31-28(33)20(3)30-4/h5-14,19-20,26,30H,15-18H2,1-4H3,(H,31,33)/t20-,26-/m0/s1
InChIKeyNZNCDCWEEMNATR-FNZWTVRRSA-N
MW473.62 g/mol
LogP4.34
Rot. Bonds8

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

(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (PubChem CID 72949100) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
PubChem CID72949100
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(COC(C)C)c3ccccc23)C1=O
InChIInChI=1S/C29H35N3O3/c1-19(2)35-18-23-14-13-22(24-10-6-7-11-25(23)24)17-32-27-12-8-5-9-21(27)15-16-26(29(32)34)31-28(33)20(3)30-4/h5-14,19-20,26,30H,15-18H2,1-4H3,(H,31,33)/t20-,26-/m0/s1
InChIKeyNZNCDCWEEMNATR-FNZWTVRRSA-N
XLogP4.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]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 (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide (CID 72949100) is (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-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-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(COC(C)C)c3ccccc23)C1=O.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
The InChIKey is NZNCDCWEEMNATR-FNZWTVRRSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-19(2)35-18-23-14-13-22(24-10-6-7-11-25(23)24)17-32-27-12-8-5-9-21(27)15-16-26(29(32)34)31-28(33)20(3)30-4/h5-14,19-20,26,30H,15-18H2,1-4H3,(H,31,33)/t20-,26-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide?
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide has a molecular weight of 473.62 g/mol, XLogP of 4.34, 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-[[4-(propan-2-yloxymethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide is sourced from PubChem (CID 72949100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).