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

C30H38F3N3O4 — CID 140858810

IUPAC(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C30H38F3N3O4/c1-29(2,3)22-23(34-16-20-15-21(30(31,32)33)17-35-26(20)40-4)24(18-11-7-5-8-12-18)36(25(22)28(38)39)27(37)19-13-9-6-10-14-19/h5,7-8,11-12,15,17,19,22-25,34H,6,9-10,13-14,16H2,1-4H3,(H,38,39)/t22-,23-,24-,25-/m0/s1
InChIKeyHLEVENQGVHXBLD-QORCZRPOSA-N
MW561.65 g/mol
LogP5.85
Rot. Bonds7

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

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858810) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858810
Molecular FormulaC30H38F3N3O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ncc(C(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C30H38F3N3O4/c1-29(2,3)22-23(34-16-20-15-21(30(31,32)33)17-35-26(20)40-4)24(18-11-7-5-8-12-18)36(25(22)28(38)39)27(37)19-13-9-6-10-14-19/h5,7-8,11-12,15,17,19,22-25,34H,6,9-10,13-14,16H2,1-4H3,(H,38,39)/t22-,23-,24-,25-/m0/s1
InChIKeyHLEVENQGVHXBLD-QORCZRPOSA-N
XLogP5.85
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-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-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid (CID 140858810) is (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)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-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is HLEVENQGVHXBLD-QORCZRPOSA-N. The full InChI is InChI=1S/C30H38F3N3O4/c1-29(2,3)22-23(34-16-20-15-21(30(31,32)33)17-35-26(20)40-4)24(18-11-7-5-8-12-18)36(25(22)28(38)39)27(37)19-13-9-6-10-14-19/h5,7-8,11-12,15,17,19,22-25,34H,6,9-10,13-14,16H2,1-4H3,(H,38,39)/t22-,23-,24-,25-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 561.65 g/mol, XLogP of 5.85, 7 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-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).