tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C28H45FN4O5 — CID 77445153

IUPACtert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCOC(C)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1CNCCc1ccc(F)cc1
InChIInChI=1S/C28H45FN4O5/c1-8-37-20(3)24(31-25(34)19(2)32(7)27(36)38-28(4,5)6)26(35)33-17-9-10-23(33)18-30-16-15-21-11-13-22(29)14-12-21/h11-14,19-20,23-24,30H,8-10,15-18H2,1-7H3,(H,31,34)
InChIKeyDYGZCUCBIBDCNU-UHFFFAOYSA-N
MW536.69 g/mol
LogP3.11
Rot. Bonds12

About tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 77445153) has the molecular formula C28H45FN4O5 and a molecular weight of 536.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID77445153
Molecular FormulaC28H45FN4O5
Molecular Weight536.69 g/mol
Exact Mass536.34
IUPAC Nametert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCCOC(C)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1CNCCc1ccc(F)cc1
InChIInChI=1S/C28H45FN4O5/c1-8-37-20(3)24(31-25(34)19(2)32(7)27(36)38-28(4,5)6)26(35)33-17-9-10-23(33)18-30-16-15-21-11-13-22(29)14-12-21/h11-14,19-20,23-24,30H,8-10,15-18H2,1-7H3,(H,31,34)
InChIKeyDYGZCUCBIBDCNU-UHFFFAOYSA-N
XLogP3.11
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 77445153) is tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CCOC(C)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1CNCCc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is DYGZCUCBIBDCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45FN4O5/c1-8-37-20(3)24(31-25(34)19(2)32(7)27(36)38-28(4,5)6)26(35)33-17-9-10-23(33)18-30-16-15-21-11-13-22(29)14-12-21/h11-14,19-20,23-24,30H,8-10,15-18H2,1-7H3,(H,31,34).
What are the key properties of tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 536.69 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-ethoxy-1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 77445153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).