tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C35H49FN8O5 — CID 71260826

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H49FN8O5/c1-22(41(8)33(48)49-35(5,6)7)29(45)40-28(34(2,3)4)31(47)44-19-25(37)18-26(44)20-42(17-14-23-10-12-24(36)13-11-23)30(46)27-21-43-16-9-15-38-32(43)39-27/h9-13,15-16,21-22,25-26,28H,14,17-20,37H2,1-8H3,(H,40,45)/t22-,25-,26-,28+/m0/s1
InChIKeyKTRRFADKMIJGET-DYYCDWSUSA-N
MW680.83 g/mol
LogP3.27
Rot. Bonds10

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 71260826) has the molecular formula C35H49FN8O5 and a molecular weight of 680.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID71260826
Molecular FormulaC35H49FN8O5
Molecular Weight680.83 g/mol
Exact Mass680.38
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H49FN8O5/c1-22(41(8)33(48)49-35(5,6)7)29(45)40-28(34(2,3)4)31(47)44-19-25(37)18-26(44)20-42(17-14-23-10-12-24(36)13-11-23)30(46)27-21-43-16-9-15-38-32(43)39-27/h9-13,15-16,21-22,25-26,28H,14,17-20,37H2,1-8H3,(H,40,45)/t22-,25-,26-,28+/m0/s1
InChIKeyKTRRFADKMIJGET-DYYCDWSUSA-N
XLogP3.27
TPSA155.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.83
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 71260826) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is KTRRFADKMIJGET-DYYCDWSUSA-N. The full InChI is InChI=1S/C35H49FN8O5/c1-22(41(8)33(48)49-35(5,6)7)29(45)40-28(34(2,3)4)31(47)44-19-25(37)18-26(44)20-42(17-14-23-10-12-24(36)13-11-23)30(46)27-21-43-16-9-15-38-32(43)39-27/h9-13,15-16,21-22,25-26,28H,14,17-20,37H2,1-8H3,(H,40,45)/t22-,25-,26-,28+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 680.83 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyrimidine-2-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 71260826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).