(2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide

C30H36F3N5O3 — CID 90461838

About (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide

(2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide (PubChem CID 90461838) has the molecular formula C30H36F3N5O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide
• PubChem CID: 90461838
• Molecular Formula: C30H36F3N5O3
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.28
• IUPAC Name: (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide
• SMILES: N[C@@H](CO)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C30H36F3N5O3/c31-22-6-7-24(32)23(12-22)27-17-37(15-19-4-2-1-3-5-19)29(36-27)28(20-8-10-41-11-9-20)38(30(40)26(34)18-39)16-21-13-35-14-25(21)33/h1-7,12,17,20-21,25-26,28,35,39H,8-11,13-16,18,34H2/t21-,25-,26-,28+/m0/s1
• InChIKey: BJQUQHNSWMXUNU-BZACYDOXSA-N
• XLogP: 3.05
• TPSA: 105.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide?

The IUPAC name of (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide (CID 90461838) is (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide.

What is the SMILES notation for (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide?

The canonical SMILES for (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide is N[C@@H](CO)C(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.

What is the InChIKey of (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide?

The InChIKey is BJQUQHNSWMXUNU-BZACYDOXSA-N. The full InChI is InChI=1S/C30H36F3N5O3/c31-22-6-7-24(32)23(12-22)27-17-37(15-19-4-2-1-3-5-19)29(36-27)28(20-8-10-41-11-9-20)38(30(40)26(34)18-39)16-21-13-35-14-25(21)33/h1-7,12,17,20-21,25-26,28,35,39H,8-11,13-16,18,34H2/t21-,25-,26-,28+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide?

(2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide has a molecular weight of 571.64 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-N-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]-3-hydroxypropanamide is sourced from PubChem (CID 90461838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).