2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide

C29H39F3N4O7S — CID 134814841

IUPAC2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H39F3N4O7S/c1-20(2)15-36(44(40,41)24-10-8-23(9-11-24)43-29(30,31)32)16-26(37)25(14-21-6-4-3-5-7-21)34-28(39)18-35(17-27(33)38)22-12-13-42-19-22/h3-11,20,22,25-26,37H,12-19H2,1-2H3,(H2,33,38)(H,34,39)/t22-,25-,26+/m0/s1
InChIKeyFQNBFTVEYFCNDD-UCGXPXSYSA-N
MW644.71 g/mol
LogP1.90
Rot. Bonds16

About 2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide

2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134814841) has the molecular formula C29H39F3N4O7S and a molecular weight of 644.71 g/mol. Its IUPAC name is 2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide
PubChem CID134814841
Molecular FormulaC29H39F3N4O7S
Molecular Weight644.71 g/mol
Exact Mass644.25
IUPAC Name2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H39F3N4O7S/c1-20(2)15-36(44(40,41)24-10-8-23(9-11-24)43-29(30,31)32)16-26(37)25(14-21-6-4-3-5-7-21)34-28(39)18-35(17-27(33)38)22-12-13-42-19-22/h3-11,20,22,25-26,37H,12-19H2,1-2H3,(H2,33,38)(H,34,39)/t22-,25-,26+/m0/s1
InChIKeyFQNBFTVEYFCNDD-UCGXPXSYSA-N
XLogP1.90
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.71
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide?
The IUPAC name of 2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide (CID 134814841) is 2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide.
What is the SMILES notation for 2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide?
The canonical SMILES for 2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide?
The InChIKey is FQNBFTVEYFCNDD-UCGXPXSYSA-N. The full InChI is InChI=1S/C29H39F3N4O7S/c1-20(2)15-36(44(40,41)24-10-8-23(9-11-24)43-29(30,31)32)16-26(37)25(14-21-6-4-3-5-7-21)34-28(39)18-35(17-27(33)38)22-12-13-42-19-22/h3-11,20,22,25-26,37H,12-19H2,1-2H3,(H2,33,38)(H,34,39)/t22-,25-,26+/m0/s1.
What are the key properties of 2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide?
2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide has a molecular weight of 644.71 g/mol, XLogP of 1.90, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-[(3S)-oxolan-3-yl]amino]acetamide is sourced from PubChem (CID 134814841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).