(2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid

C28H33BrF3N3O5 — CID 140859297

About (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140859297) has the molecular formula C28H33BrF3N3O5 and a molecular weight of 628.49 g/mol. Its IUPAC name is (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 140859297
• Molecular Formula: C28H33BrF3N3O5
• Molecular Weight: 628.49 g/mol
• Exact Mass: 627.16
• IUPAC Name: (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ncc(C(F)(F)F)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCO2)[C@H]1c1ccccc1Br
• InChI: InChI=1S/C28H33BrF3N3O5/c1-27(2,3)20-21(33-13-15-12-16(28(30,31)32)14-34-24(15)39-4)22(17-8-5-6-9-18(17)29)35(23(20)26(37)38)25(36)19-10-7-11-40-19/h5-6,8-9,12,14,19-23,33H,7,10-11,13H2,1-4H3,(H,37,38)/t19-,20-,21-,22-,23-/m0/s1
• InChIKey: WLCNERAZFUWTGS-VUBDRERZSA-N
• XLogP: 5.21
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.49
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140859297) is (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-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)[C@@H]2CCCO2)[C@H]1c1ccccc1Br.

What is the InChIKey of (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WLCNERAZFUWTGS-VUBDRERZSA-N. The full InChI is InChI=1S/C28H33BrF3N3O5/c1-27(2,3)20-21(33-13-15-12-16(28(30,31)32)14-34-24(15)39-4)22(17-8-5-6-9-18(17)29)35(23(20)26(37)38)25(36)19-10-7-11-40-19/h5-6,8-9,12,14,19-23,33H,7,10-11,13H2,1-4H3,(H,37,38)/t19-,20-,21-,22-,23-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 628.49 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-1-[(2S)-oxolane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).