(2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide

C31H31F2N3O4S — CID 122420493

IUPAC(2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NS(=O)C1CC1)[C@@H]1C[C@H](N2CCCOc3cc(F)c(F)cc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31F2N3O4S/c32-24-17-26-28(18-25(24)33)40-15-7-14-35(26)22-16-27(30(37)34-41(39)23-12-13-23)36(19-22)31(38)29(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,17-18,22-23,27,29H,7,12-16,19H2,(H,34,37)/t22-,27-,41?/m0/s1
InChIKeyBQYDOBAPUJNKRN-KDHBJIGKSA-N
MW579.67 g/mol
LogP4.30
Rot. Bonds7

About (2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide

(2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 122420493) has the molecular formula C31H31F2N3O4S and a molecular weight of 579.67 g/mol. Its IUPAC name is (2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
PubChem CID122420493
Molecular FormulaC31H31F2N3O4S
Molecular Weight579.67 g/mol
Exact Mass579.20
IUPAC Name(2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NS(=O)C1CC1)[C@@H]1C[C@H](N2CCCOc3cc(F)c(F)cc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H31F2N3O4S/c32-24-17-26-28(18-25(24)33)40-15-7-14-35(26)22-16-27(30(37)34-41(39)23-12-13-23)36(19-22)31(38)29(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,17-18,22-23,27,29H,7,12-16,19H2,(H,34,37)/t22-,27-,41?/m0/s1
InChIKeyBQYDOBAPUJNKRN-KDHBJIGKSA-N
XLogP4.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.67
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
CID 121485639
N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide
CID 145121573
N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
CID 145121575
1-[(2R,4S)-2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
CID 145121585
1-[(2S)-2-acetylpiperidin-1-yl]-2,2-diphenylethanone
CID 155052755
methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 123354705
4-(2,2-diphenylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616396
(3S,8aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
CID 66973097
ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid
CID 138374623
1-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-diphenylethanone
CID 98176888
[(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid
CID 66973247

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide (CID 122420493) is (2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide is O=C(NS(=O)C1CC1)[C@@H]1C[C@H](N2CCCOc3cc(F)c(F)cc32)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is BQYDOBAPUJNKRN-KDHBJIGKSA-N. The full InChI is InChI=1S/C31H31F2N3O4S/c32-24-17-26-28(18-25(24)33)40-15-7-14-35(26)22-16-27(30(37)34-41(39)23-12-13-23)36(19-22)31(38)29(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,17-18,22-23,27,29H,7,12-16,19H2,(H,34,37)/t22-,27-,41?/m0/s1.
What are the key properties of (2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 579.67 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-cyclopropylsulfinyl-4-(7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 122420493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).