[[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid

C22H32FN5O5 — CID 174442692

IUPAC[[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid
SMILESCC(C)(C)OC(=O)C(N)C1(C)CCN(c2cc(NC3CC3)c(C(=O)NNC(=O)O)cc2F)C1
InChIInChI=1S/C22H32FN5O5/c1-21(2,3)33-19(30)17(24)22(4)7-8-28(11-22)16-10-15(25-12-5-6-12)13(9-14(16)23)18(29)26-27-20(31)32/h9-10,12,17,25,27H,5-8,11,24H2,1-4H3,(H,26,29)(H,31,32)
InChIKeyNJOMNACTXREJRP-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.20
Rot. Bonds6

About [[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid

[[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid (PubChem CID 174442692) has the molecular formula C22H32FN5O5 and a molecular weight of 465.53 g/mol. Its IUPAC name is [[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid.

Molecular Properties

Compound Name[[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid
PubChem CID174442692
Molecular FormulaC22H32FN5O5
Molecular Weight465.53 g/mol
Exact Mass465.24
IUPAC Name[[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid
SMILESCC(C)(C)OC(=O)C(N)C1(C)CCN(c2cc(NC3CC3)c(C(=O)NNC(=O)O)cc2F)C1
InChIInChI=1S/C22H32FN5O5/c1-21(2,3)33-19(30)17(24)22(4)7-8-28(11-22)16-10-15(25-12-5-6-12)13(9-14(16)23)18(29)26-27-20(31)32/h9-10,12,17,25,27H,5-8,11,24H2,1-4H3,(H,26,29)(H,31,32)
InChIKeyNJOMNACTXREJRP-UHFFFAOYSA-N
XLogP2.20
TPSA146.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid
CID 174442701
tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate
CID 70126933
tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate
CID 69068853
tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate
CID 21041215
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
CID 89230805
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
4-(2,5-difluoro-4-morpholin-4-ylanilino)cyclohexane-1-carboxylic acid
CID 122034245
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
1-(4-amino-5-carbamoyl-2-fluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321402
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 4-[4-(1,3-dioxolan-2-yl)-2-fluorophenyl]piperazine-1-carboxylate
CID 162443568
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330

Frequently Asked Questions

What is the IUPAC name of [[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid?
The IUPAC name of [[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid (CID 174442692) is [[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid.
What is the SMILES notation for [[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid?
The canonical SMILES for [[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid is CC(C)(C)OC(=O)C(N)C1(C)CCN(c2cc(NC3CC3)c(C(=O)NNC(=O)O)cc2F)C1.
What is the InChIKey of [[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid?
The InChIKey is NJOMNACTXREJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O5/c1-21(2,3)33-19(30)17(24)22(4)7-8-28(11-22)16-10-15(25-12-5-6-12)13(9-14(16)23)18(29)26-27-20(31)32/h9-10,12,17,25,27H,5-8,11,24H2,1-4H3,(H,26,29)(H,31,32).
What are the key properties of [[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid?
[[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid has a molecular weight of 465.53 g/mol, XLogP of 2.20, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid is sourced from PubChem (CID 174442692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).