[5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid

C21H26F2N6O6 — CID 154222173

IUPAC[5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2c(F)c(N)c3c(=O)n(NC(=O)O)c(=O)n(C4CC4)c3c2F)C1
InChIInChI=1S/C21H26F2N6O6/c1-21(2,3)35-19(33)25-9-6-7-27(8-9)16-12(22)14(24)11-15(13(16)23)28(10-4-5-10)20(34)29(17(11)30)26-18(31)32/h9-10,26H,4-8,24H2,1-3H3,(H,25,33)(H,31,32)/t9-/m0/s1
InChIKeyMNGRNJKFWXMCOY-VIFPVBQESA-N
MW496.47 g/mol
LogP1.68
Rot. Bonds4

About [5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid

[5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid (PubChem CID 154222173) has the molecular formula C21H26F2N6O6 and a molecular weight of 496.47 g/mol. Its IUPAC name is [5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid
PubChem CID154222173
Molecular FormulaC21H26F2N6O6
Molecular Weight496.47 g/mol
Exact Mass496.19
IUPAC Name[5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2c(F)c(N)c3c(=O)n(NC(=O)O)c(=O)n(C4CC4)c3c2F)C1
InChIInChI=1S/C21H26F2N6O6/c1-21(2,3)35-19(33)25-9-6-7-27(8-9)16-12(22)14(24)11-15(13(16)23)28(10-4-5-10)20(34)29(17(11)30)26-18(31)32/h9-10,26H,4-8,24H2,1-3H3,(H,25,33)(H,31,32)/t9-/m0/s1
InChIKeyMNGRNJKFWXMCOY-VIFPVBQESA-N
XLogP1.68
TPSA160.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid with MolForge

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Related Compounds

5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10623834
ethyl 5-amino-2-cyclopropyl-3,6-difluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151426829
tert-butyl N-[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methoxy-3-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamate
CID 129196050
5-amino-8-chloro-1-cyclopropyl-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 138699029
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
ethyl 5-chloro-2,3-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 86607131
16-amino-15-fluoro-14-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxylic acid
CID 11238117
ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151847702
tert-butyl N-[(1S)-1-[1-[8-chloro-1-cyclopropyl-6-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,4-dioxoquinazolin-7-yl]pyrrolidin-3-yl]ethyl]carbamate
CID 69070387
tert-butyl N-[1-(9-ethyl-6,8-difluoro-5-methyl-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyrrolidin-3-yl]carbamate
CID 14620488
benzyl 2,3,5-trifluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 87680496
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid?
The IUPAC name of [5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid (CID 154222173) is [5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid.
What is the SMILES notation for [5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid?
The canonical SMILES for [5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid is CC(C)(C)OC(=O)N[C@H]1CCN(c2c(F)c(N)c3c(=O)n(NC(=O)O)c(=O)n(C4CC4)c3c2F)C1.
What is the InChIKey of [5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid?
The InChIKey is MNGRNJKFWXMCOY-VIFPVBQESA-N. The full InChI is InChI=1S/C21H26F2N6O6/c1-21(2,3)35-19(33)25-9-6-7-27(8-9)16-12(22)14(24)11-15(13(16)23)28(10-4-5-10)20(34)29(17(11)30)26-18(31)32/h9-10,26H,4-8,24H2,1-3H3,(H,25,33)(H,31,32)/t9-/m0/s1.
What are the key properties of [5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid?
[5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid has a molecular weight of 496.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-cyclopropyl-6,8-difluoro-7-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2,4-dioxoquinazolin-3-yl]carbamic acid is sourced from PubChem (CID 154222173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).