(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C28H28Cl2N4O5S — CID 90037973

IUPAC(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(Cl)n(S(=O)(=O)c3ccccc3)c3ccccc23)C1=O.Cl
InChIInChI=1S/C28H27ClN4O5S.ClH/c1-18(30-2)27(34)31-22-17-38-25-15-9-8-14-24(25)32(28(22)35)16-21-20-12-6-7-13-23(20)33(26(21)29)39(36,37)19-10-4-3-5-11-19;/h3-15,18,22,30H,16-17H2,1-2H3,(H,31,34);1H/t18-,22-;/m0./s1
InChIKeyNNTKWKIMKMYXDE-COBSGTNCSA-N
MW603.53 g/mol
LogP3.97
Rot. Bonds7

About (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 90037973) has the molecular formula C28H28Cl2N4O5S and a molecular weight of 603.53 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID90037973
Molecular FormulaC28H28Cl2N4O5S
Molecular Weight603.53 g/mol
Exact Mass602.12
IUPAC Name(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(Cl)n(S(=O)(=O)c3ccccc3)c3ccccc23)C1=O.Cl
InChIInChI=1S/C28H27ClN4O5S.ClH/c1-18(30-2)27(34)31-22-17-38-25-15-9-8-14-24(25)32(28(22)35)16-21-20-12-6-7-13-23(20)33(26(21)29)39(36,37)19-10-4-3-5-11-19;/h3-15,18,22,30H,16-17H2,1-2H3,(H,31,34);1H/t18-,22-;/m0./s1
InChIKeyNNTKWKIMKMYXDE-COBSGTNCSA-N
XLogP3.97
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 90037973) is (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(Cl)n(S(=O)(=O)c3ccccc3)c3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is NNTKWKIMKMYXDE-COBSGTNCSA-N. The full InChI is InChI=1S/C28H27ClN4O5S.ClH/c1-18(30-2)27(34)31-22-17-38-25-15-9-8-14-24(25)32(28(22)35)16-21-20-12-6-7-13-23(20)33(26(21)29)39(36,37)19-10-4-3-5-11-19;/h3-15,18,22,30H,16-17H2,1-2H3,(H,31,34);1H/t18-,22-;/m0./s1.
What are the key properties of (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 603.53 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-5-[[1-(benzenesulfonyl)-2-chloroindol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 90037973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).