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

C32H36F3N5O7S — CID 73425992

IUPAC(2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O5S.C2HF3O2/c1-18(31-3)29(37)33-28-19(2)35(27(36)17-41(4,39)40)26-12-8-7-11-25(26)34(30(28)38)16-23-21-9-5-6-10-24(21)32-15-22(23)20-13-14-20;3-2(4,5)1(6)7/h5-12,15,18-20,28,31H,13-14,16-17H2,1-4H3,(H,33,37);(H,6,7)/t18-,19-,28-;/m0./s1
InChIKeyCBZDYYWGGOQFDL-UZIITKLFSA-N
MW691.73 g/mol
LogP3.15
Rot. Bonds8

About (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 73425992) has the molecular formula C32H36F3N5O7S and a molecular weight of 691.73 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid
PubChem CID73425992
Molecular FormulaC32H36F3N5O7S
Molecular Weight691.73 g/mol
Exact Mass691.23
IUPAC Name(2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35N5O5S.C2HF3O2/c1-18(31-3)29(37)33-28-19(2)35(27(36)17-41(4,39)40)26-12-8-7-11-25(26)34(30(28)38)16-23-21-9-5-6-10-24(21)32-15-22(23)20-13-14-20;3-2(4,5)1(6)7/h5-12,15,18-20,28,31H,13-14,16-17H2,1-4H3,(H,33,37);(H,6,7)/t18-,19-,28-;/m0./s1
InChIKeyCBZDYYWGGOQFDL-UZIITKLFSA-N
XLogP3.15
TPSA166.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.73
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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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Related Compounds

(S)-N-((2S,3S)-1-Acetyl-5-((3-cyclopropylquinolin-4-yl)methyl)-2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide
CID 73425655
(2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 73425993
(2S)-N-[(3S,4S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 73426203
(2S)-N-[(3S,4S)-5-acetyl-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 73427080
(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-1-[(3-methylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 73427179
(2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 73427181
(2S)-2-(methylamino)-N-[(3S,4S)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-1-(quinolin-4-ylmethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 73427183
(S)-N-((S)-5-acetyl-1-((3-cyclopropylquinolin-4-yl)methyl)-2-oxo-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide
CID 118076598
(S)-N-((S)-1-((3-cyclopropylquinolin-4-yl)methyl)-5-(3-methoxypropanoyl)-2-oxo-7-(trifluoromcthyl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide
CID 122531394
(S)-N-((S)-1-((3-cyclopropylquinolin-4-yl)methyl)-5-(3-(methylsulfonyl)propanoyl)-2-oxo-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide
CID 122531462
(S)-N-((S)-1-((3-cyclopropylquinolin-4-yl)methyl)-5-(2-(methylsulfonyl)acetyl)-2-oxo-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide
CID 122531517
(2R)-2,5-diamino-N-[2-(4-methylphenyl)ethyl]-N-[3-oxo-3-(quinolin-3-ylamino)propyl]pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 44377859

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid (CID 73425992) is (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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(C3CC3)cnc3ccccc23)c2ccccc2N(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)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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 CBZDYYWGGOQFDL-UZIITKLFSA-N. The full InChI is InChI=1S/C30H35N5O5S.C2HF3O2/c1-18(31-3)29(37)33-28-19(2)35(27(36)17-41(4,39)40)26-12-8-7-11-25(26)34(30(28)38)16-23-21-9-5-6-10-24(21)32-15-22(23)20-13-14-20;3-2(4,5)1(6)7/h5-12,15,18-20,28,31H,13-14,16-17H2,1-4H3,(H,33,37);(H,6,7)/t18-,19-,28-;/m0./s1.
What are the key properties of (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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 691.73 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-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 73425992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).