(2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C24H27F2N5O4 — CID 118076773

IUPAC(2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccccc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C24H27F2N5O4/c1-13(27-4)23(34)29-21-14(2)31(15(3)32)19-11-6-5-10-18(19)30(24(21)35)12-20(33)28-22-16(25)8-7-9-17(22)26/h5-11,13-14,21,27H,12H2,1-4H3,(H,28,33)(H,29,34)/t13-,14-,21-/m0/s1
InChIKeyLDVULHNYCCPFER-RXSFTSLZSA-N
MW487.51 g/mol
LogP1.78
Rot. Bonds6

About (2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118076773) has the molecular formula C24H27F2N5O4 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID118076773
Molecular FormulaC24H27F2N5O4
Molecular Weight487.51 g/mol
Exact Mass487.20
IUPAC Name(2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccccc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C24H27F2N5O4/c1-13(27-4)23(34)29-21-14(2)31(15(3)32)19-11-6-5-10-18(19)30(24(21)35)12-20(33)28-22-16(25)8-7-9-17(22)26/h5-11,13-14,21,27H,12H2,1-4H3,(H,28,33)(H,29,34)/t13-,14-,21-/m0/s1
InChIKeyLDVULHNYCCPFER-RXSFTSLZSA-N
XLogP1.78
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118076773) is (2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccccc2N(C(C)=O)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is LDVULHNYCCPFER-RXSFTSLZSA-N. The full InChI is InChI=1S/C24H27F2N5O4/c1-13(27-4)23(34)29-21-14(2)31(15(3)32)19-11-6-5-10-18(19)30(24(21)35)12-20(33)28-22-16(25)8-7-9-17(22)26/h5-11,13-14,21,27H,12H2,1-4H3,(H,28,33)(H,29,34)/t13-,14-,21-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 487.51 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-5-acetyl-1-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118076773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).