N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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

C27H29BrF3N5O8S — CID 90082517

IUPACN-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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
SMILESCNC(C)C(=O)N[C@@H]1C(=O)N(Cc2noc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28BrN5O6S.C2HF3O2/c1-14(27-3)24(33)28-23-15(2)31(22(32)13-38(4,35)36)20-8-6-5-7-19(20)30(25(23)34)12-18-17-10-9-16(26)11-21(17)37-29-18;3-2(4,5)1(6)7/h5-11,14-15,23,27H,12-13H2,1-4H3,(H,28,33);(H,6,7)/t14?,15-,23-;/m0./s1
InChIKeyIFMUKVIGLWXINU-UYYVWKQBSA-N
MW720.52 g/mol
LogP2.63
Rot. Bonds7

About N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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

N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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 90082517) has the molecular formula C27H29BrF3N5O8S and a molecular weight of 720.52 g/mol. Its IUPAC name is N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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 NameN-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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 CID90082517
Molecular FormulaC27H29BrF3N5O8S
Molecular Weight720.52 g/mol
Exact Mass719.09
IUPAC NameN-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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
SMILESCNC(C)C(=O)N[C@@H]1C(=O)N(Cc2noc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28BrN5O6S.C2HF3O2/c1-14(27-3)24(33)28-23-15(2)31(22(32)13-38(4,35)36)20-8-6-5-7-19(20)30(25(23)34)12-18-17-10-9-16(26)11-21(17)37-29-18;3-2(4,5)1(6)7/h5-11,14-15,23,27H,12-13H2,1-4H3,(H,28,33);(H,6,7)/t14?,15-,23-;/m0./s1
InChIKeyIFMUKVIGLWXINU-UYYVWKQBSA-N
XLogP2.63
TPSA179.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.52
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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 N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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 90082517) is N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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 N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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 N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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 CNC(C)C(=O)N[C@@H]1C(=O)N(Cc2noc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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 IFMUKVIGLWXINU-UYYVWKQBSA-N. The full InChI is InChI=1S/C25H28BrN5O6S.C2HF3O2/c1-14(27-3)24(33)28-23-15(2)31(22(32)13-38(4,35)36)20-8-6-5-7-19(20)30(25(23)34)12-18-17-10-9-16(26)11-21(17)37-29-18;3-2(4,5)1(6)7/h5-11,14-15,23,27H,12-13H2,1-4H3,(H,28,33);(H,6,7)/t14?,15-,23-;/m0./s1.
What are the key properties of N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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?
N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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 720.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-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 90082517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).