(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

C28H32BrN3O4S — CID 118586089

IUPAC(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC1(C)CSC
InChIInChI=1S/C28H32BrN3O4S/c1-17(30-3)26(33)31-25-27(34)32(22-8-6-7-9-24(22)36-28(25,2)16-37-5)15-21-20-12-11-19(29)14-18(20)10-13-23(21)35-4/h6-14,17,25,30H,15-16H2,1-5H3,(H,31,33)/t17-,25+,28?/m0/s1
InChIKeyOXAUMKDDACUXNV-YCMCFSNUSA-N
MW586.55 g/mol
LogP4.75
Rot. Bonds8

About (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118586089) has the molecular formula C28H32BrN3O4S and a molecular weight of 586.55 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118586089
Molecular FormulaC28H32BrN3O4S
Molecular Weight586.55 g/mol
Exact Mass585.13
IUPAC Name(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC1(C)CSC
InChIInChI=1S/C28H32BrN3O4S/c1-17(30-3)26(33)31-25-27(34)32(22-8-6-7-9-24(22)36-28(25,2)16-37-5)15-21-20-12-11-19(29)14-18(20)10-13-23(21)35-4/h6-14,17,25,30H,15-16H2,1-5H3,(H,31,33)/t17-,25+,28?/m0/s1
InChIKeyOXAUMKDDACUXNV-YCMCFSNUSA-N
XLogP4.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (CID 118586089) is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC1(C)CSC.
What is the InChIKey of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is OXAUMKDDACUXNV-YCMCFSNUSA-N. The full InChI is InChI=1S/C28H32BrN3O4S/c1-17(30-3)26(33)31-25-27(34)32(22-8-6-7-9-24(22)36-28(25,2)16-37-5)15-21-20-12-11-19(29)14-18(20)10-13-23(21)35-4/h6-14,17,25,30H,15-16H2,1-5H3,(H,31,33)/t17-,25+,28?/m0/s1.
What are the key properties of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 586.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-methyl-2-(methylsulfanylmethyl)-4-oxo-3H-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118586089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).