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

C30H42F3N3O7S — CID 134815343

IUPACN-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCOCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H]1CCOC1
InChIInChI=1S/C30H42F3N3O7S/c1-22(2)18-36(44(39,40)26-11-9-25(10-12-26)43-30(31,32)33)19-28(37)27(17-23-7-5-4-6-8-23)34-29(38)20-35(14-16-41-3)24-13-15-42-21-24/h4-12,22,24,27-28,37H,13-21H2,1-3H3,(H,34,38)/t24-,27-,28+/m0/s1
InChIKeyPEEXJHARKHZCBO-SAAIGDAKSA-N
MW645.74 g/mol
LogP3.06
Rot. Bonds17

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

N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide (PubChem CID 134815343) has the molecular formula C30H42F3N3O7S and a molecular weight of 645.74 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide
PubChem CID134815343
Molecular FormulaC30H42F3N3O7S
Molecular Weight645.74 g/mol
Exact Mass645.27
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide
SMILESCOCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H]1CCOC1
InChIInChI=1S/C30H42F3N3O7S/c1-22(2)18-36(44(39,40)26-11-9-25(10-12-26)43-30(31,32)33)19-28(37)27(17-23-7-5-4-6-8-23)34-29(38)20-35(14-16-41-3)24-13-15-42-21-24/h4-12,22,24,27-28,37H,13-21H2,1-3H3,(H,34,38)/t24-,27-,28+/m0/s1
InChIKeyPEEXJHARKHZCBO-SAAIGDAKSA-N
XLogP3.06
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.74
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide (CID 134815343) is N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide is COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H]1CCOC1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide?
The InChIKey is PEEXJHARKHZCBO-SAAIGDAKSA-N. The full InChI is InChI=1S/C30H42F3N3O7S/c1-22(2)18-36(44(39,40)26-11-9-25(10-12-26)43-30(31,32)33)19-28(37)27(17-23-7-5-4-6-8-23)34-29(38)20-35(14-16-41-3)24-13-15-42-21-24/h4-12,22,24,27-28,37H,13-21H2,1-3H3,(H,34,38)/t24-,27-,28+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide?
N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide has a molecular weight of 645.74 g/mol, XLogP of 3.06, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]-1-phenylbutan-2-yl]-2-[2-methoxyethyl-[(3S)-oxolan-3-yl]amino]acetamide is sourced from PubChem (CID 134815343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).