(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid

C31H27ClF2N2O7S — CID 137373463

IUPAC(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid
SMILESO=C(OC[C@]1(O)c2cc(Cl)ccc2N(C(=O)O)CCC1(F)F)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C31H27ClF2N2O7S/c32-22-13-14-26-24(18-22)30(40,31(33,34)15-16-36(26)29(38)39)19-43-28(37)25(17-20-7-2-1-3-8-20)35-44(41,42)27-12-6-10-21-9-4-5-11-23(21)27/h1-14,18,25,35,40H,15-17,19H2,(H,38,39)/t25-,30-/m0/s1
InChIKeyKYWMCKASDPXOIM-QCDSWUKFSA-N
MW645.08 g/mol
LogP5.34
Rot. Bonds8

About (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid

(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid (PubChem CID 137373463) has the molecular formula C31H27ClF2N2O7S and a molecular weight of 645.08 g/mol. Its IUPAC name is (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid.

Molecular Properties

Compound Name(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid
PubChem CID137373463
Molecular FormulaC31H27ClF2N2O7S
Molecular Weight645.08 g/mol
Exact Mass644.12
IUPAC Name(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid
SMILESO=C(OC[C@]1(O)c2cc(Cl)ccc2N(C(=O)O)CCC1(F)F)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C31H27ClF2N2O7S/c32-22-13-14-26-24(18-22)30(40,31(33,34)15-16-36(26)29(38)39)19-43-28(37)25(17-20-7-2-1-3-8-20)35-44(41,42)27-12-6-10-21-9-4-5-11-23(21)27/h1-14,18,25,35,40H,15-17,19H2,(H,38,39)/t25-,30-/m0/s1
InChIKeyKYWMCKASDPXOIM-QCDSWUKFSA-N
XLogP5.34
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.08
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid with MolForge

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Related Compounds

[(5S)-7-chloro-4,4-difluoro-5-hydroxy-2,3-dihydro-1H-1-benzazepin-5-yl]methyl 2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
CID 137373516
(5S)-7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carboxylic acid
CID 137373451
methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
CID 3876135
2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
CID 101179363
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
(2-amino-2-oxoethyl) (2R)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2540770
methyl (2S)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]-3-phenylpropanoate
CID 118906193
3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
methyl (2S)-2-[[5-chloro-1-(1-hydroxyethyl)-2,3-dihydroindol-6-yl]sulfonylamino]-3-phenylpropanoate
CID 145018732
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-phenylpropanoate
CID 3406154

Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid?
The IUPAC name of (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid (CID 137373463) is (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid.
What is the SMILES notation for (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid?
The canonical SMILES for (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid is O=C(OC[C@]1(O)c2cc(Cl)ccc2N(C(=O)O)CCC1(F)F)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid?
The InChIKey is KYWMCKASDPXOIM-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H27ClF2N2O7S/c32-22-13-14-26-24(18-22)30(40,31(33,34)15-16-36(26)29(38)39)19-43-28(37)25(17-20-7-2-1-3-8-20)35-44(41,42)27-12-6-10-21-9-4-5-11-23(21)27/h1-14,18,25,35,40H,15-17,19H2,(H,38,39)/t25-,30-/m0/s1.
What are the key properties of (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid?
(5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid has a molecular weight of 645.08 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-chloro-4,4-difluoro-5-hydroxy-5-[[(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoyl]oxymethyl]-2,3-dihydro-1-benzazepine-1-carboxylic acid is sourced from PubChem (CID 137373463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).