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

C35H49N3O4 — CID 140857955

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,5-dimethylcyclohexanecarbonyl)-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)C2CC(C)CC(C)C2)[C@H]1c1ccccc1
InChIInChI=1S/C35H49N3O4/c1-21-15-22(2)17-25(16-21)33(39)38-30(24-11-8-7-9-12-24)29(28(35(3,4)5)31(38)34(40)41)36-20-27-18-26(23-13-10-14-23)19-37-32(27)42-6/h7-9,11-12,18-19,21-23,25,28-31,36H,10,13-17,20H2,1-6H3,(H,40,41)/t21?,22?,25?,28-,29-,30-,31-/m0/s1
InChIKeyNOSDSEJAWJKNDQ-ZTGCRANMSA-N
MW575.79 g/mol
LogP6.59
Rot. Bonds8

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

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,5-dimethylcyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140857955) has the molecular formula C35H49N3O4 and a molecular weight of 575.79 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,5-dimethylcyclohexanecarbonyl)-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-(3,5-dimethylcyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140857955
Molecular FormulaC35H49N3O4
Molecular Weight575.79 g/mol
Exact Mass575.37
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,5-dimethylcyclohexanecarbonyl)-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)C2CC(C)CC(C)C2)[C@H]1c1ccccc1
InChIInChI=1S/C35H49N3O4/c1-21-15-22(2)17-25(16-21)33(39)38-30(24-11-8-7-9-12-24)29(28(35(3,4)5)31(38)34(40)41)36-20-27-18-26(23-13-10-14-23)19-37-32(27)42-6/h7-9,11-12,18-19,21-23,25,28-31,36H,10,13-17,20H2,1-6H3,(H,40,41)/t21?,22?,25?,28-,29-,30-,31-/m0/s1
InChIKeyNOSDSEJAWJKNDQ-ZTGCRANMSA-N
XLogP6.59
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 56.59
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-(3,5-dimethylcyclohexanecarbonyl)-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-(3,5-dimethylcyclohexanecarbonyl)-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-(3,5-dimethylcyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140857955) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,5-dimethylcyclohexanecarbonyl)-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-(3,5-dimethylcyclohexanecarbonyl)-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-(3,5-dimethylcyclohexanecarbonyl)-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)C2CC(C)CC(C)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-(3,5-dimethylcyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is NOSDSEJAWJKNDQ-ZTGCRANMSA-N. The full InChI is InChI=1S/C35H49N3O4/c1-21-15-22(2)17-25(16-21)33(39)38-30(24-11-8-7-9-12-24)29(28(35(3,4)5)31(38)34(40)41)36-20-27-18-26(23-13-10-14-23)19-37-32(27)42-6/h7-9,11-12,18-19,21-23,25,28-31,36H,10,13-17,20H2,1-6H3,(H,40,41)/t21?,22?,25?,28-,29-,30-,31-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,5-dimethylcyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(3,5-dimethylcyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 575.79 g/mol, XLogP of 6.59, 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-(3,5-dimethylcyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140857955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).