(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide

C29H36F3N5O3 — CID 53482878

About (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide

(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide (PubChem CID 53482878) has the molecular formula C29H36F3N5O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide
• PubChem CID: 53482878
• Molecular Formula: C29H36F3N5O3
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.28
• IUPAC Name: (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide
• SMILES: COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)[C@@H]1CCCO1
• InChI: InChI=1S/C29H36F3N5O3/c1-29(2,39-3)25(36(14-13-21(33)17-30)28(38)24-10-7-15-40-24)27-34-26(22-16-20(31)11-12-23(22)32)35-37(27)18-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,21,24-25H,7,10,13-15,17-18,33H2,1-3H3/t21-,24-,25-/m0/s1
• InChIKey: KXIAKGNVMHMZOV-TUSQITKMSA-N
• XLogP: 4.43
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide?

The IUPAC name of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide (CID 53482878) is (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide?

The canonical SMILES for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide is COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)[C@@H]1CCCO1.

What is the InChIKey of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide?

The InChIKey is KXIAKGNVMHMZOV-TUSQITKMSA-N. The full InChI is InChI=1S/C29H36F3N5O3/c1-29(2,39-3)25(36(14-13-21(33)17-30)28(38)24-10-7-15-40-24)27-34-26(22-16-20(31)11-12-23(22)32)35-37(27)18-19-8-5-4-6-9-19/h4-6,8-9,11-12,16,21,24-25H,7,10,13-15,17-18,33H2,1-3H3/t21-,24-,25-/m0/s1.

What are the key properties of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide?

(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]oxolane-2-carboxamide is sourced from PubChem (CID 53482878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).