(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

C32H42FN3O5 — CID 140859184

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]2CCCCO2)[C@H]1c1ccccc1F
InChIInChI=1S/C32H42FN3O5/c1-32(2,3)25-26(34-18-21-16-20(19-10-9-11-19)17-35-29(21)40-4)27(22-12-5-6-13-23(22)33)36(28(25)31(38)39)30(37)24-14-7-8-15-41-24/h5-6,12-13,16-17,19,24-28,34H,7-11,14-15,18H2,1-4H3,(H,38,39)/t24-,25+,26+,27+,28+/m1/s1
InChIKeyOSQHSPCFEUIKHM-ABTFIVDISA-N
MW567.70 g/mol
LogP5.22
Rot. Bonds8

About (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140859184) has the molecular formula C32H42FN3O5 and a molecular weight of 567.70 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID140859184
Molecular FormulaC32H42FN3O5
Molecular Weight567.70 g/mol
Exact Mass567.31
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]2CCCCO2)[C@H]1c1ccccc1F
InChIInChI=1S/C32H42FN3O5/c1-32(2,3)25-26(34-18-21-16-20(19-10-9-11-19)17-35-29(21)40-4)27(22-12-5-6-13-23(22)33)36(28(25)31(38)39)30(37)24-14-7-8-15-41-24/h5-6,12-13,16-17,19,24-28,34H,7-11,14-15,18H2,1-4H3,(H,38,39)/t24-,25+,26+,27+,28+/m1/s1
InChIKeyOSQHSPCFEUIKHM-ABTFIVDISA-N
XLogP5.22
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140859184) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]2CCCCO2)[C@H]1c1ccccc1F.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OSQHSPCFEUIKHM-ABTFIVDISA-N. The full InChI is InChI=1S/C32H42FN3O5/c1-32(2,3)25-26(34-18-21-16-20(19-10-9-11-19)17-35-29(21)40-4)27(22-12-5-6-13-23(22)33)36(28(25)31(38)39)30(37)24-14-7-8-15-41-24/h5-6,12-13,16-17,19,24-28,34H,7-11,14-15,18H2,1-4H3,(H,38,39)/t24-,25+,26+,27+,28+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 567.70 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).