methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate

C19H25F2N3O4 — CID 23647115

IUPACmethyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)CN1CCCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)[C@H](C)C1=O
InChIInChI=1S/C19H25F2N3O4/c1-12-19(27)23(11-18(26)28-2)6-3-7-24(12)17(25)10-15(22)9-13-8-14(20)4-5-16(13)21/h4-5,8,12,15H,3,6-7,9-11,22H2,1-2H3/t12-,15-/m1/s1
InChIKeyCISZVEQDYFSFEE-IUODEOHRSA-N
MW397.42 g/mol
LogP0.85
Rot. Bonds6

About methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate

methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate (PubChem CID 23647115) has the molecular formula C19H25F2N3O4 and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate
PubChem CID23647115
Molecular FormulaC19H25F2N3O4
Molecular Weight397.42 g/mol
Exact Mass397.18
IUPAC Namemethyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate
SMILESCOC(=O)CN1CCCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)[C@H](C)C1=O
InChIInChI=1S/C19H25F2N3O4/c1-12-19(27)23(11-18(26)28-2)6-3-7-24(12)17(25)10-15(22)9-13-8-14(20)4-5-16(13)21/h4-5,8,12,15H,3,6-7,9-11,22H2,1-2H3/t12-,15-/m1/s1
InChIKeyCISZVEQDYFSFEE-IUODEOHRSA-N
XLogP0.85
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-Phenylacetyl)-L-prolylglycine ethy ester
CID 180496
(3R)-4-((3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-methyl-1,4-diazepan-2-one
CID 10450114
(3r)-4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-3-(2,2,2-Trifluoroethyl)-1,4-Diazepan-2-One
CID 11592154
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 23646450
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-tert-butyl-3-methyl-1,4-diazepan-2-one
CID 10318743
(3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one
CID 11210511
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one
CID 11236208
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one
CID 11270889
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,7-dimethyl-1,4-diazepan-2-one
CID 11417008
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 11475797
peptide 30 [PMID: 27019010]
CID 11750118
5-Methyl diazepanone 13b
CID 21045424

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate?
The IUPAC name of methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate (CID 23647115) is methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate is COC(=O)CN1CCCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)[C@H](C)C1=O.
What is the InChIKey of methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate?
The InChIKey is CISZVEQDYFSFEE-IUODEOHRSA-N. The full InChI is InChI=1S/C19H25F2N3O4/c1-12-19(27)23(11-18(26)28-2)6-3-7-24(12)17(25)10-15(22)9-13-8-14(20)4-5-16(13)21/h4-5,8,12,15H,3,6-7,9-11,22H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate?
methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate has a molecular weight of 397.42 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-2-oxo-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 23647115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).