tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate

C24H36FN5O5 — CID 154048894

IUPACtert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)N(N)C(=O)OC(C)(C)C)c(NC3CC3)c2F)C1
InChIInChI=1S/C24H36FN5O5/c1-23(2,3)34-21(32)28-15-11-12-29(13-15)17-10-9-16(19(18(17)25)27-14-7-8-14)20(31)30(26)22(33)35-24(4,5)6/h9-10,14-15,27H,7-8,11-13,26H2,1-6H3,(H,28,32)
InChIKeyJQVSVKQNXVEZFA-UHFFFAOYSA-N
MW493.58 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate

tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate (PubChem CID 154048894) has the molecular formula C24H36FN5O5 and a molecular weight of 493.58 g/mol. Its IUPAC name is tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate
PubChem CID154048894
Molecular FormulaC24H36FN5O5
Molecular Weight493.58 g/mol
Exact Mass493.27
IUPAC Nametert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)N(N)C(=O)OC(C)(C)C)c(NC3CC3)c2F)C1
InChIInChI=1S/C24H36FN5O5/c1-23(2,3)34-21(32)28-15-11-12-29(13-15)17-10-9-16(19(18(17)25)27-14-7-8-14)20(31)30(26)22(33)35-24(4,5)6/h9-10,14-15,27H,7-8,11-13,26H2,1-6H3,(H,28,32)
InChIKeyJQVSVKQNXVEZFA-UHFFFAOYSA-N
XLogP3.75
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate
CID 69069976
tert-butyl N-amino-N-[2-(2,3-difluoroanilino)-5-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate
CID 70126378
tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
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 N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate (CID 154048894) is tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(C(=O)N(N)C(=O)OC(C)(C)C)c(NC3CC3)c2F)C1.
What is the InChIKey of tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate?
The InChIKey is JQVSVKQNXVEZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN5O5/c1-23(2,3)34-21(32)28-15-11-12-29(13-15)17-10-9-16(19(18(17)25)27-14-7-8-14)20(31)30(26)22(33)35-24(4,5)6/h9-10,14-15,27H,7-8,11-13,26H2,1-6H3,(H,28,32).
What are the key properties of tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate?
tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate has a molecular weight of 493.58 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[2-(cyclopropylamino)-3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoyl]carbamate is sourced from PubChem (CID 154048894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).