2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one

C25H34F2N2O5S — CID 58075907

IUPAC2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one
SMILESNC(Cc1cc(F)ccc1F)CS(=O)(=O)CCCCCC(=O)C(O)C(N)COCc1ccccc1
InChIInChI=1S/C25H34F2N2O5S/c26-20-10-11-22(27)19(13-20)14-21(28)17-35(32,33)12-6-2-5-9-24(30)25(31)23(29)16-34-15-18-7-3-1-4-8-18/h1,3-4,7-8,10-11,13,21,23,25,31H,2,5-6,9,12,14-17,28-29H2
InChIKeyUMWAPMAUGVCEIP-UHFFFAOYSA-N
MW512.62 g/mol
LogP2.28
Rot. Bonds16

About 2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one

2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one (PubChem CID 58075907) has the molecular formula C25H34F2N2O5S and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one.

Molecular Properties

Compound Name2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one
PubChem CID58075907
Molecular FormulaC25H34F2N2O5S
Molecular Weight512.62 g/mol
Exact Mass512.22
IUPAC Name2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one
SMILESNC(Cc1cc(F)ccc1F)CS(=O)(=O)CCCCCC(=O)C(O)C(N)COCc1ccccc1
InChIInChI=1S/C25H34F2N2O5S/c26-20-10-11-22(27)19(13-20)14-21(28)17-35(32,33)12-6-2-5-9-24(30)25(31)23(29)16-34-15-18-7-3-1-4-8-18/h1,3-4,7-8,10-11,13,21,23,25,31H,2,5-6,9,12,14-17,28-29H2
InChIKeyUMWAPMAUGVCEIP-UHFFFAOYSA-N
XLogP2.28
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one?
The IUPAC name of 2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one (CID 58075907) is 2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one.
What is the SMILES notation for 2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one?
The canonical SMILES for 2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one is NC(Cc1cc(F)ccc1F)CS(=O)(=O)CCCCCC(=O)C(O)C(N)COCc1ccccc1.
What is the InChIKey of 2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one?
The InChIKey is UMWAPMAUGVCEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N2O5S/c26-20-10-11-22(27)19(13-20)14-21(28)17-35(32,33)12-6-2-5-9-24(30)25(31)23(29)16-34-15-18-7-3-1-4-8-18/h1,3-4,7-8,10-11,13,21,23,25,31H,2,5-6,9,12,14-17,28-29H2.
What are the key properties of 2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one?
2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one has a molecular weight of 512.62 g/mol, XLogP of 2.28, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one is sourced from PubChem (CID 58075907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).