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

C34H47N3O4 — CID 140859316

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1C
InChIInChI=1S/C34H47N3O4/c1-21-12-9-10-17-26(21)29-28(35-20-25-18-24(22-15-11-16-22)19-36-31(25)41-5)27(34(2,3)4)30(33(39)40)37(29)32(38)23-13-7-6-8-14-23/h9-10,12,17-19,22-23,27-30,35H,6-8,11,13-16,20H2,1-5H3,(H,39,40)/t27-,28-,29-,30-/m0/s1
InChIKeyQONDUHXFIKFVDD-KRCBVYEFSA-N
MW561.77 g/mol
LogP6.40
Rot. Bonds8

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

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 140859316) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID140859316
Molecular FormulaC34H47N3O4
Molecular Weight561.77 g/mol
Exact Mass561.36
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1C
InChIInChI=1S/C34H47N3O4/c1-21-12-9-10-17-26(21)29-28(35-20-25-18-24(22-15-11-16-22)19-36-31(25)41-5)27(34(2,3)4)30(33(39)40)37(29)32(38)23-13-7-6-8-14-23/h9-10,12,17-19,22-23,27-30,35H,6-8,11,13-16,20H2,1-5H3,(H,39,40)/t27-,28-,29-,30-/m0/s1
InChIKeyQONDUHXFIKFVDD-KRCBVYEFSA-N
XLogP6.40
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.40
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-(cyclohexanecarbonyl)-5-(2-methylphenyl)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]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid (CID 140859316) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)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]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)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)C2CCCCC2)[C@H]1c1ccccc1C.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QONDUHXFIKFVDD-KRCBVYEFSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-21-12-9-10-17-26(21)29-28(35-20-25-18-24(22-15-11-16-22)19-36-31(25)41-5)27(34(2,3)4)30(33(39)40)37(29)32(38)23-13-7-6-8-14-23/h9-10,12,17-19,22-23,27-30,35H,6-8,11,13-16,20H2,1-5H3,(H,39,40)/t27-,28-,29-,30-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 561.77 g/mol, XLogP of 6.40, 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-(cyclohexanecarbonyl)-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).