(2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid

C32H34F3N5O7S — CID 73426201

IUPAC(2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O5S.C2HF3O2/c1-18-10-12-22-8-6-7-9-23(22)24(18)16-34-25-13-11-21(15-31)14-26(25)35(27(36)17-41(5,39)40)20(3)28(30(34)38)33-29(37)19(2)32-4;3-2(4,5)1(6)7/h6-14,19-20,28,32H,16-17H2,1-5H3,(H,33,37);(H,6,7)/t19-,20-,28-;/m0./s1
InChIKeyOGSBSOURMTXELG-DYRPNGKOSA-N
MW689.71 g/mol
LogP3.06
Rot. Bonds7

About (2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid

(2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 73426201) has the molecular formula C32H34F3N5O7S and a molecular weight of 689.71 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid
PubChem CID73426201
Molecular FormulaC32H34F3N5O7S
Molecular Weight689.71 g/mol
Exact Mass689.21
IUPAC Name(2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O5S.C2HF3O2/c1-18-10-12-22-8-6-7-9-23(22)24(18)16-34-25-13-11-21(15-31)14-26(25)35(27(36)17-41(5,39)40)20(3)28(30(34)38)33-29(37)19(2)32-4;3-2(4,5)1(6)7/h6-14,19-20,28,32H,16-17H2,1-5H3,(H,33,37);(H,6,7)/t19-,20-,28-;/m0./s1
InChIKeyOGSBSOURMTXELG-DYRPNGKOSA-N
XLogP3.06
TPSA176.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.71
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid (CID 73426201) is (2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is OGSBSOURMTXELG-DYRPNGKOSA-N. The full InChI is InChI=1S/C30H33N5O5S.C2HF3O2/c1-18-10-12-22-8-6-7-9-23(22)24(18)16-34-25-13-11-21(15-31)14-26(25)35(27(36)17-41(5,39)40)20(3)28(30(34)38)33-29(37)19(2)32-4;3-2(4,5)1(6)7/h6-14,19-20,28,32H,16-17H2,1-5H3,(H,33,37);(H,6,7)/t19-,20-,28-;/m0./s1.
What are the key properties of (2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 689.71 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-7-cyano-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73426201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).