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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide

C27H29BrF3N5O6S — CID 90082516

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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
SMILESCN[C@@H](C)CN(C(=O)C(F)(F)F)[C@@H]1C(=O)N(Cc2noc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C27H29BrF3N5O6S/c1-15(32-3)12-35(26(39)27(29,30)31)24-16(2)36(23(37)14-43(4,40)41)21-8-6-5-7-20(21)34(25(24)38)13-19-18-10-9-17(28)11-22(18)42-33-19/h5-11,15-16,24,32H,12-14H2,1-4H3/t15-,16-,24-/m0/s1
InChIKeyJINZZSQAHAEGNM-YWTKSJFSSA-N
MW688.52 g/mol
LogP3.27
Rot. Bonds8

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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide

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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide (PubChem CID 90082516) has the molecular formula C27H29BrF3N5O6S and a molecular weight of 688.52 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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide.

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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
PubChem CID90082516
Molecular FormulaC27H29BrF3N5O6S
Molecular Weight688.52 g/mol
Exact Mass687.10
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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
SMILESCN[C@@H](C)CN(C(=O)C(F)(F)F)[C@@H]1C(=O)N(Cc2noc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C27H29BrF3N5O6S/c1-15(32-3)12-35(26(39)27(29,30)31)24-16(2)36(23(37)14-43(4,40)41)21-8-6-5-7-20(21)34(25(24)38)13-19-18-10-9-17(28)11-22(18)42-33-19/h5-11,15-16,24,32H,12-14H2,1-4H3/t15-,16-,24-/m0/s1
InChIKeyJINZZSQAHAEGNM-YWTKSJFSSA-N
XLogP3.27
TPSA133.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide (CID 90082516) 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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide.
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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide is CN[C@@H](C)CN(C(=O)C(F)(F)F)[C@@H]1C(=O)N(Cc2noc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.
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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
The InChIKey is JINZZSQAHAEGNM-YWTKSJFSSA-N. The full InChI is InChI=1S/C27H29BrF3N5O6S/c1-15(32-3)12-35(26(39)27(29,30)31)24-16(2)36(23(37)14-43(4,40)41)21-8-6-5-7-20(21)34(25(24)38)13-19-18-10-9-17(28)11-22(18)42-33-19/h5-11,15-16,24,32H,12-14H2,1-4H3/t15-,16-,24-/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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide has a molecular weight of 688.52 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide is sourced from PubChem (CID 90082516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).