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

C27H30F3N5O8S — CID 72712341

IUPAC(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-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(Cc2noc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O6S.C2HF3O2/c1-15(26-3)24(32)27-23-16(2)30(22(31)14-37(4,34)35)20-11-7-6-10-19(20)29(25(23)33)13-18-17-9-5-8-12-21(17)36-28-18;3-2(4,5)1(6)7/h5-12,15-16,23,26H,13-14H2,1-4H3,(H,27,32);(H,6,7)/t15-,16-,23-;/m0./s1
InChIKeyRLEUTCOLLHKVDR-DDUISNTDSA-N
MW641.63 g/mol
LogP1.87
Rot. Bonds7

About (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-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-(1,2-benzoxazol-3-ylmethyl)-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 72712341) has the molecular formula C27H30F3N5O8S and a molecular weight of 641.63 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-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-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid
PubChem CID72712341
Molecular FormulaC27H30F3N5O8S
Molecular Weight641.63 g/mol
Exact Mass641.18
IUPAC Name(2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-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(Cc2noc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O6S.C2HF3O2/c1-15(26-3)24(32)27-23-16(2)30(22(31)14-37(4,34)35)20-11-7-6-10-19(20)29(25(23)33)13-18-17-9-5-8-12-21(17)36-28-18;3-2(4,5)1(6)7/h5-12,15-16,23,26H,13-14H2,1-4H3,(H,27,32);(H,6,7)/t15-,16-,23-;/m0./s1
InChIKeyRLEUTCOLLHKVDR-DDUISNTDSA-N
XLogP1.87
TPSA179.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.63
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-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-(1,2-benzoxazol-3-ylmethyl)-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;2,2,2-trifluoroacetic acid (CID 72712341) is (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-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-(1,2-benzoxazol-3-ylmethyl)-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-(1,2-benzoxazol-3-ylmethyl)-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(Cc2noc3ccccc23)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-(1,2-benzoxazol-3-ylmethyl)-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 RLEUTCOLLHKVDR-DDUISNTDSA-N. The full InChI is InChI=1S/C25H29N5O6S.C2HF3O2/c1-15(26-3)24(32)27-23-16(2)30(22(31)14-37(4,34)35)20-11-7-6-10-19(20)29(25(23)33)13-18-17-9-5-8-12-21(17)36-28-18;3-2(4,5)1(6)7/h5-12,15-16,23,26H,13-14H2,1-4H3,(H,27,32);(H,6,7)/t15-,16-,23-;/m0./s1.
What are the key properties of (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-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-(1,2-benzoxazol-3-ylmethyl)-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 641.63 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-1-(1,2-benzoxazol-3-ylmethyl)-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 72712341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).