(2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C29H37F3N4O3 — CID 140858087

IUPAC(2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1[C@@H](NCc2cc(C(F)(F)F)cnc2N)[C@@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@H]1C(=O)O
InChIInChI=1S/C29H37F3N4O3/c1-28(2,3)21-22(34-15-19-14-20(29(30,31)32)16-35-25(19)33)23(17-10-6-4-7-11-17)36(24(21)27(38)39)26(37)18-12-8-5-9-13-18/h4,6-7,10-11,14,16,18,21-24,34H,5,8-9,12-13,15H2,1-3H3,(H2,33,35)(H,38,39)/t21-,22-,23-,24-/m1/s1
InChIKeyPFOSHWYPXJOJLH-MOUTVQLLSA-N
MW546.63 g/mol
LogP5.42
Rot. Bonds6

About (2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

(2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858087) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is (2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858087
Molecular FormulaC29H37F3N4O3
Molecular Weight546.63 g/mol
Exact Mass546.28
IUPAC Name(2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1[C@@H](NCc2cc(C(F)(F)F)cnc2N)[C@@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@H]1C(=O)O
InChIInChI=1S/C29H37F3N4O3/c1-28(2,3)21-22(34-15-19-14-20(29(30,31)32)16-35-25(19)33)23(17-10-6-4-7-11-17)36(24(21)27(38)39)26(37)18-12-8-5-9-13-18/h4,6-7,10-11,14,16,18,21-24,34H,5,8-9,12-13,15H2,1-3H3,(H2,33,35)(H,38,39)/t21-,22-,23-,24-/m1/s1
InChIKeyPFOSHWYPXJOJLH-MOUTVQLLSA-N
XLogP5.42
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140858087) is (2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)[C@@H]1[C@@H](NCc2cc(C(F)(F)F)cnc2N)[C@@H](c2ccccc2)N(C(=O)C2CCCCC2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is PFOSHWYPXJOJLH-MOUTVQLLSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-28(2,3)21-22(34-15-19-14-20(29(30,31)32)16-35-25(19)33)23(17-10-6-4-7-11-17)36(24(21)27(38)39)26(37)18-12-8-5-9-13-18/h4,6-7,10-11,14,16,18,21-24,34H,5,8-9,12-13,15H2,1-3H3,(H2,33,35)(H,38,39)/t21-,22-,23-,24-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
(2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 546.63 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-4-[[2-amino-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).