4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid

C18H25FN4O6 — CID 89072855

IUPAC4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid
SMILESNC[C@@H](CNc1ccc(N2CCON(C(=O)CCC(=O)O)CC2)c(F)c1)OC=O
InChIInChI=1S/C18H25FN4O6/c19-15-9-13(21-11-14(10-20)28-12-24)1-2-16(15)22-5-6-23(29-8-7-22)17(25)3-4-18(26)27/h1-2,9,12,14,21H,3-8,10-11,20H2,(H,26,27)/t14-/m0/s1
InChIKeyKUPMXYUAQFBRBY-AWEZNQCLSA-N
MW412.42 g/mol
LogP0.18
Rot. Bonds10

About 4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid

4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid (PubChem CID 89072855) has the molecular formula C18H25FN4O6 and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid
PubChem CID89072855
Molecular FormulaC18H25FN4O6
Molecular Weight412.42 g/mol
Exact Mass412.18
IUPAC Name4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid
SMILESNC[C@@H](CNc1ccc(N2CCON(C(=O)CCC(=O)O)CC2)c(F)c1)OC=O
InChIInChI=1S/C18H25FN4O6/c19-15-9-13(21-11-14(10-20)28-12-24)1-2-16(15)22-5-6-23(29-8-7-22)17(25)3-4-18(26)27/h1-2,9,12,14,21H,3-8,10-11,20H2,(H,26,27)/t14-/m0/s1
InChIKeyKUPMXYUAQFBRBY-AWEZNQCLSA-N
XLogP0.18
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid
CID 89072909
[(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate
CID 89072836
(2S)-N'-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-hydroperoxypropane-1,3-diamine
CID 126495760
[(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate
CID 89067481
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-(2-hydroxyacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89072837
N-(2,2-dimethoxyethyl)-3-fluoro-4-morpholin-4-ylaniline
CID 66700439
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[2-[2-(3-fluoropropylamino)acetyl]-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89072784
tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 56977484
[2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate
CID 76699313
[(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate
CID 89083095
N-ethyl-3-fluoro-4-morpholin-4-ylaniline
CID 123788462
N-[[(5S)-3-[3-fluoro-4-[2-(2-phenylacetyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 161140432

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid (CID 89072855) is 4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid is NC[C@@H](CNc1ccc(N2CCON(C(=O)CCC(=O)O)CC2)c(F)c1)OC=O.
What is the InChIKey of 4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid?
The InChIKey is KUPMXYUAQFBRBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25FN4O6/c19-15-9-13(21-11-14(10-20)28-12-24)1-2-16(15)22-5-6-23(29-8-7-22)17(25)3-4-18(26)27/h1-2,9,12,14,21H,3-8,10-11,20H2,(H,26,27)/t14-/m0/s1.
What are the key properties of 4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid?
4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid has a molecular weight of 412.42 g/mol, XLogP of 0.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 89072855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).