[(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate

C24H30FN5O4 — CID 89072836

IUPAC[(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate
SMILESCC(=O)NC[C@@H](CNc1ccc(N2CCNN(C(=O)Cc3ccccc3)CC2)c(F)c1)OC=O
InChIInChI=1S/C24H30FN5O4/c1-18(32)26-15-21(34-17-31)16-27-20-7-8-23(22(25)14-20)29-10-9-28-30(12-11-29)24(33)13-19-5-3-2-4-6-19/h2-8,14,17,21,27-28H,9-13,15-16H2,1H3,(H,26,32)/t21-/m0/s1
InChIKeyCMNYARSWJSTCLP-NRFANRHFSA-N
MW471.53 g/mol
LogP1.31
Rot. Bonds10

About [(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate

[(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate (PubChem CID 89072836) has the molecular formula C24H30FN5O4 and a molecular weight of 471.53 g/mol. Its IUPAC name is [(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate.

Molecular Properties

Compound Name[(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate
PubChem CID89072836
Molecular FormulaC24H30FN5O4
Molecular Weight471.53 g/mol
Exact Mass471.23
IUPAC Name[(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate
SMILESCC(=O)NC[C@@H](CNc1ccc(N2CCNN(C(=O)Cc3ccccc3)CC2)c(F)c1)OC=O
InChIInChI=1S/C24H30FN5O4/c1-18(32)26-15-21(34-17-31)16-27-20-7-8-23(22(25)14-20)29-10-9-28-30(12-11-29)24(33)13-19-5-3-2-4-6-19/h2-8,14,17,21,27-28H,9-13,15-16H2,1H3,(H,26,32)/t21-/m0/s1
InChIKeyCMNYARSWJSTCLP-NRFANRHFSA-N
XLogP1.31
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-acetamido-3-[3-fluoro-4-[1-(pyridin-2-ylmethyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate
CID 89067481
[(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate
CID 89083095
4-[5-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-4-oxobutanoic acid
CID 89072855
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
N-(3-fluoro-4-piperazin-1-ylphenyl)acetamide
CID 20785639
N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757581
tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 56977484
[1-(3-fluoro-4-pyrrolo[3,4-b]pyridin-6-ylanilino)-3-(propanoylamino)propan-2-yl] formate
CID 142270587
N-benzyl-3-fluoro-4-piperidin-1-ylaniline
CID 70256130
5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide
CID 163558720
N-ethyl-3-fluoro-4-piperazin-1-ylaniline
CID 70934986
N-[(2R)-3-[3-fluoro-4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)anilino]-2-hydroxypropyl]acetamide
CID 71316848

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate?
The IUPAC name of [(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate (CID 89072836) is [(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate.
What is the SMILES notation for [(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate?
The canonical SMILES for [(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate is CC(=O)NC[C@@H](CNc1ccc(N2CCNN(C(=O)Cc3ccccc3)CC2)c(F)c1)OC=O.
What is the InChIKey of [(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate?
The InChIKey is CMNYARSWJSTCLP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30FN5O4/c1-18(32)26-15-21(34-17-31)16-27-20-7-8-23(22(25)14-20)29-10-9-28-30(12-11-29)24(33)13-19-5-3-2-4-6-19/h2-8,14,17,21,27-28H,9-13,15-16H2,1H3,(H,26,32)/t21-/m0/s1.
What are the key properties of [(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate?
[(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate has a molecular weight of 471.53 g/mol, XLogP of 1.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-acetamido-3-[3-fluoro-4-[1-(2-phenylacetyl)-1,2,5-triazepan-5-yl]anilino]propan-2-yl] formate is sourced from PubChem (CID 89072836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).