(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide

C29H35BrF3N5O2 — CID 24953935

About (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide

(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide (PubChem CID 24953935) has the molecular formula C29H35BrF3N5O2 and a molecular weight of 622.53 g/mol. Its IUPAC name is (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide
• PubChem CID: 24953935
• Molecular Formula: C29H35BrF3N5O2
• Molecular Weight: 622.53 g/mol
• Exact Mass: 621.19
• IUPAC Name: (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide
• SMILES: CC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(Br)c1)N(CC[C@H](N)CF)C(=O)[C@@H]1CCCO1
• InChI: InChI=1S/C29H35BrF3N5O2/c1-29(2,3)25(37(12-11-21(34)16-31)28(39)24-8-5-13-40-24)27-35-26(22-15-20(32)9-10-23(22)33)36-38(27)17-18-6-4-7-19(30)14-18/h4,6-7,9-10,14-15,21,24-25H,5,8,11-13,16-17,34H2,1-3H3/t21-,24-,25?/m0/s1
• InChIKey: YFVPMPRVCYVIHV-KDPSXISJSA-N
• XLogP: 5.82
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.53
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide (CID 24953935) is (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide is CC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(Br)c1)N(CC[C@H](N)CF)C(=O)[C@@H]1CCCO1.

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

The InChIKey is YFVPMPRVCYVIHV-KDPSXISJSA-N. The full InChI is InChI=1S/C29H35BrF3N5O2/c1-29(2,3)25(37(12-11-21(34)16-31)28(39)24-8-5-13-40-24)27-35-26(22-15-20(32)9-10-23(22)33)36-38(27)17-18-6-4-7-19(30)14-18/h4,6-7,9-10,14-15,21,24-25H,5,8,11-13,16-17,34H2,1-3H3/t21-,24-,25?/m0/s1.

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

(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide has a molecular weight of 622.53 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide is sourced from PubChem (CID 24953935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).