(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C33H43F2N3O4 — CID 140858244

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCC(F)(F)C2)[C@H]1c1ccccc1
InChIInChI=1S/C33H43F2N3O4/c1-32(2,3)25-26(36-19-24-16-23(20-12-8-13-20)18-37-29(24)42-4)27(21-10-6-5-7-11-21)38(28(25)31(40)41)30(39)22-14-9-15-33(34,35)17-22/h5-7,10-11,16,18,20,22,25-28,36H,8-9,12-15,17,19H2,1-4H3,(H,40,41)/t22?,25-,26-,27-,28-/m0/s1
InChIKeyCEZUFKFGNHGYQZ-ISYMSECWSA-N
MW583.72 g/mol
LogP6.34
Rot. Bonds8

About (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858244) has the molecular formula C33H43F2N3O4 and a molecular weight of 583.72 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858244
Molecular FormulaC33H43F2N3O4
Molecular Weight583.72 g/mol
Exact Mass583.32
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCC(F)(F)C2)[C@H]1c1ccccc1
InChIInChI=1S/C33H43F2N3O4/c1-32(2,3)25-26(36-19-24-16-23(20-12-8-13-20)18-37-29(24)42-4)27(21-10-6-5-7-11-21)38(28(25)31(40)41)30(39)22-14-9-15-33(34,35)17-22/h5-7,10-11,16,18,20,22,25-28,36H,8-9,12-15,17,19H2,1-4H3,(H,40,41)/t22?,25-,26-,27-,28-/m0/s1
InChIKeyCEZUFKFGNHGYQZ-ISYMSECWSA-N
XLogP6.34
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.72
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-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]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140858244) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is COc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCC(F)(F)C2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is CEZUFKFGNHGYQZ-ISYMSECWSA-N. The full InChI is InChI=1S/C33H43F2N3O4/c1-32(2,3)25-26(36-19-24-16-23(20-12-8-13-20)18-37-29(24)42-4)27(21-10-6-5-7-11-21)38(28(25)31(40)41)30(39)22-14-9-15-33(34,35)17-22/h5-7,10-11,16,18,20,22,25-28,36H,8-9,12-15,17,19H2,1-4H3,(H,40,41)/t22?,25-,26-,27-,28-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 583.72 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1-(3,3-difluorocyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).