[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

C22H35FN4O6 — CID 68693848

IUPAC[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOC(CN(C(=O)C(Cc1ccc(F)cc1)NC(=O)C(CN)NC(=O)O)C(C)C)OCC
InChIInChI=1S/C22H35FN4O6/c1-5-32-19(33-6-2)13-27(14(3)4)21(29)17(11-15-7-9-16(23)10-8-15)25-20(28)18(12-24)26-22(30)31/h7-10,14,17-19,26H,5-6,11-13,24H2,1-4H3,(H,25,28)(H,30,31)
InChIKeyYXYAIZKKSNGIIC-UHFFFAOYSA-N
MW470.54 g/mol
LogP1.08
Rot. Bonds14

About [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 68693848) has the molecular formula C22H35FN4O6 and a molecular weight of 470.54 g/mol. Its IUPAC name is [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID68693848
Molecular FormulaC22H35FN4O6
Molecular Weight470.54 g/mol
Exact Mass470.25
IUPAC Name[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOC(CN(C(=O)C(Cc1ccc(F)cc1)NC(=O)C(CN)NC(=O)O)C(C)C)OCC
InChIInChI=1S/C22H35FN4O6/c1-5-32-19(33-6-2)13-27(14(3)4)21(29)17(11-15-7-9-16(23)10-8-15)25-20(28)18(12-24)26-22(30)31/h7-10,14,17-19,26H,5-6,11-13,24H2,1-4H3,(H,25,28)(H,30,31)
InChIKeyYXYAIZKKSNGIIC-UHFFFAOYSA-N
XLogP1.08
TPSA143.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 68699305
[3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 69452571
[3-amino-1-[[1-[2,2-diethoxyethyl(methyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 69448240
benzyl N-[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90712690
2-[(2-amino-3-methylbutanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 155171197
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268
[1-[[3-(4-bromophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl] carbamate
CID 151774556
(2R)-2-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 155171165
benzyl-[1-[[3-(3,4-dichlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-dichlorophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamic acid
CID 68690807
[3-(4-chlorophenyl)-1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxopropan-2-yl]-prop-2-enylcarbamic acid
CID 67339533
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 126748608
methyl (2R)-2-[[(2R)-2-[[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 159904050

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 68693848) is [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is CCOC(CN(C(=O)C(Cc1ccc(F)cc1)NC(=O)C(CN)NC(=O)O)C(C)C)OCC.
What is the InChIKey of [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is YXYAIZKKSNGIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O6/c1-5-32-19(33-6-2)13-27(14(3)4)21(29)17(11-15-7-9-16(23)10-8-15)25-20(28)18(12-24)26-22(30)31/h7-10,14,17-19,26H,5-6,11-13,24H2,1-4H3,(H,25,28)(H,30,31).
What are the key properties of [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 470.54 g/mol, XLogP of 1.08, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68693848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).