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

C33H45N3O4 — CID 140858921

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-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)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C33H45N3O4/c1-33(2,3)26-27(34-20-25-18-24(21-16-11-17-21)19-35-30(25)40-4)28(22-12-7-5-8-13-22)36(29(26)32(38)39)31(37)23-14-9-6-10-15-23/h5,7-8,12-13,18-19,21,23,26-29,34H,6,9-11,14-17,20H2,1-4H3,(H,38,39)/t26-,27-,28-,29-/m0/s1
InChIKeyVJQRLQCIEBGLPR-DZUOILHNSA-N
MW547.74 g/mol
LogP6.10
Rot. Bonds8

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

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858921) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858921
Molecular FormulaC33H45N3O4
Molecular Weight547.74 g/mol
Exact Mass547.34
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-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)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C33H45N3O4/c1-33(2,3)26-27(34-20-25-18-24(21-16-11-17-21)19-35-30(25)40-4)28(22-12-7-5-8-13-22)36(29(26)32(38)39)31(37)23-14-9-6-10-15-23/h5,7-8,12-13,18-19,21,23,26-29,34H,6,9-11,14-17,20H2,1-4H3,(H,38,39)/t26-,27-,28-,29-/m0/s1
InChIKeyVJQRLQCIEBGLPR-DZUOILHNSA-N
XLogP6.10
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 56.10
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-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140858921) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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)C2CCCCC2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is VJQRLQCIEBGLPR-DZUOILHNSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-33(2,3)26-27(34-20-25-18-24(21-16-11-17-21)19-35-30(25)40-4)28(22-12-7-5-8-13-22)36(29(26)32(38)39)31(37)23-14-9-6-10-15-23/h5,7-8,12-13,18-19,21,23,26-29,34H,6,9-11,14-17,20H2,1-4H3,(H,38,39)/t26-,27-,28-,29-/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-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 547.74 g/mol, XLogP of 6.10, 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-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).