tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate

C32H47FN6O6 — CID 123284766

IUPACtert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)NC(C(=O)N1CC(O)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)cn1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H47FN6O6/c1-31(2,3)27(35-26(41)19-37(8)30(44)45-32(4,5)6)29(43)39-17-24(40)15-23(39)16-38(28(42)25-18-36(7)20-34-25)14-13-21-9-11-22(33)12-10-21/h9-12,18,20,23-24,27,40H,13-17,19H2,1-8H3,(H,35,41)
InChIKeyUYCOJDDUSHCPGP-UHFFFAOYSA-N
MW630.76 g/mol
LogP2.60
Rot. Bonds10

About tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 123284766) has the molecular formula C32H47FN6O6 and a molecular weight of 630.76 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
PubChem CID123284766
Molecular FormulaC32H47FN6O6
Molecular Weight630.76 g/mol
Exact Mass630.35
IUPAC Nametert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
SMILESCN(CC(=O)NC(C(=O)N1CC(O)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)cn1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H47FN6O6/c1-31(2,3)27(35-26(41)19-37(8)30(44)45-32(4,5)6)29(43)39-17-24(40)15-23(39)16-38(28(42)25-18-36(7)20-34-25)14-13-21-9-11-22(33)12-10-21/h9-12,18,20,23-24,27,40H,13-17,19H2,1-8H3,(H,35,41)
InChIKeyUYCOJDDUSHCPGP-UHFFFAOYSA-N
XLogP2.60
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.76
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate (CID 123284766) is tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate is CN(CC(=O)NC(C(=O)N1CC(O)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)cn1)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is UYCOJDDUSHCPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FN6O6/c1-31(2,3)27(35-26(41)19-37(8)30(44)45-32(4,5)6)29(43)39-17-24(40)15-23(39)16-38(28(42)25-18-36(7)20-34-25)14-13-21-9-11-22(33)12-10-21/h9-12,18,20,23-24,27,40H,13-17,19H2,1-8H3,(H,35,41).
What are the key properties of tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 630.76 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 123284766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).