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

C30H36F3N3O4 — CID 140859256

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

(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140859256) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140859256
• Molecular Formula: C30H36F3N3O4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.27
• IUPAC Name: (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ncc(C(F)(F)F)cc1CN[C@H]1[C@H](C2(C)CC2)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
• InChI: InChI=1S/C30H36F3N3O4/c1-29(13-14-29)22-23(34-16-20-15-21(30(31,32)33)17-35-26(20)40-2)24(18-9-5-3-6-10-18)36(25(22)28(38)39)27(37)19-11-7-4-8-12-19/h3,5-6,9-10,15,17,19,22-25,34H,4,7-8,11-14,16H2,1-2H3,(H,38,39)/t22-,23-,24-,25-/m0/s1
• InChIKey: DFINMOQEFUCWIP-QORCZRPOSA-N
• XLogP: 5.60
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140859256) is (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid is COc1ncc(C(F)(F)F)cc1CN[C@H]1[C@H](C2(C)CC2)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is DFINMOQEFUCWIP-QORCZRPOSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c1-29(13-14-29)22-23(34-16-20-15-21(30(31,32)33)17-35-26(20)40-2)24(18-9-5-3-6-10-18)36(25(22)28(38)39)27(37)19-11-7-4-8-12-19/h3,5-6,9-10,15,17,19,22-25,34H,4,7-8,11-14,16H2,1-2H3,(H,38,39)/t22-,23-,24-,25-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 559.63 g/mol, XLogP of 5.60, 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)-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-(1-methylcyclopropyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140859256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).