(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide

C27H33F4N5O3 — CID 53482879

IUPAC(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide
SMILESCOC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(CC[C@H](N)CF)C(=O)[C@H](C)O
InChIInChI=1S/C27H33F4N5O3/c1-16(37)26(38)35(11-10-20(32)14-28)23(27(2,3)39-4)25-33-24(21-13-19(30)8-9-22(21)31)34-36(25)15-17-6-5-7-18(29)12-17/h5-9,12-13,16,20,23,37H,10-11,14-15,32H2,1-4H3/t16-,20-,23-/m0/s1
InChIKeyZQEGQYVJJQRWHL-GRWTVWFQSA-N
MW551.59 g/mol
LogP3.77
Rot. Bonds12

About (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide

(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide (PubChem CID 53482879) has the molecular formula C27H33F4N5O3 and a molecular weight of 551.59 g/mol. Its IUPAC name is (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide
PubChem CID53482879
Molecular FormulaC27H33F4N5O3
Molecular Weight551.59 g/mol
Exact Mass551.25
IUPAC Name(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide
SMILESCOC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(CC[C@H](N)CF)C(=O)[C@H](C)O
InChIInChI=1S/C27H33F4N5O3/c1-16(37)26(38)35(11-10-20(32)14-28)23(27(2,3)39-4)25-33-24(21-13-19(30)8-9-22(21)31)34-36(25)15-17-6-5-7-18(29)12-17/h5-9,12-13,16,20,23,37H,10-11,14-15,32H2,1-4H3/t16-,20-,23-/m0/s1
InChIKeyZQEGQYVJJQRWHL-GRWTVWFQSA-N
XLogP3.77
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide (CID 53482879) is (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide is COC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(F)c1)N(CC[C@H](N)CF)C(=O)[C@H](C)O.
What is the InChIKey of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?
The InChIKey is ZQEGQYVJJQRWHL-GRWTVWFQSA-N. The full InChI is InChI=1S/C27H33F4N5O3/c1-16(37)26(38)35(11-10-20(32)14-28)23(27(2,3)39-4)25-33-24(21-13-19(30)8-9-22(21)31)34-36(25)15-17-6-5-7-18(29)12-17/h5-9,12-13,16,20,23,37H,10-11,14-15,32H2,1-4H3/t16-,20-,23-/m0/s1.
What are the key properties of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide?
(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1S)-1-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide has a molecular weight of 551.59 g/mol, XLogP of 3.77, 12 rotatable bonds, 2 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-[5-(2,5-difluorophenyl)-2-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxy-2-methylpropyl]-2-hydroxypropanamide is sourced from PubChem (CID 53482879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).