5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one

C29H38F2N2O3 — CID 158774766

IUPAC5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one
SMILESNC(CC(=O)CCC1(CCC(=O)C(O)C(N)Cc2ccccc2)CCCC1)Cc1cc(F)ccc1F
InChIInChI=1S/C29H38F2N2O3/c30-22-8-9-25(31)21(17-22)18-23(32)19-24(34)10-14-29(12-4-5-13-29)15-11-27(35)28(36)26(33)16-20-6-2-1-3-7-20/h1-3,6-9,17,23,26,28,36H,4-5,10-16,18-19,32-33H2
InChIKeyIQIJLKAEJSDPEO-UHFFFAOYSA-N
MW500.63 g/mol
LogP4.41
Rot. Bonds14

About 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one

5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one (PubChem CID 158774766) has the molecular formula C29H38F2N2O3 and a molecular weight of 500.63 g/mol. Its IUPAC name is 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one.

Molecular Properties

Compound Name5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one
PubChem CID158774766
Molecular FormulaC29H38F2N2O3
Molecular Weight500.63 g/mol
Exact Mass500.29
IUPAC Name5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one
SMILESNC(CC(=O)CCC1(CCC(=O)C(O)C(N)Cc2ccccc2)CCCC1)Cc1cc(F)ccc1F
InChIInChI=1S/C29H38F2N2O3/c30-22-8-9-25(31)21(17-22)18-23(32)19-24(34)10-14-29(12-4-5-13-29)15-11-27(35)28(36)26(33)16-20-6-2-1-3-7-20/h1-3,6-9,17,23,26,28,36H,4-5,10-16,18-19,32-33H2
InChIKeyIQIJLKAEJSDPEO-UHFFFAOYSA-N
XLogP4.41
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one with MolForge

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Related Compounds

5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one
CID 58075977
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one
CID 58075966
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one
CID 58075898
2,12-diamino-13-(2,5-difluorophenyl)-1,3-dihydroxy-7,7-dimethyltridecane-4,10-dione
CID 58075995
[2,12-diamino-13-(2,5-difluorophenyl)-7,7-dimethyl-4,10-dioxo-1-phenyltridecan-3-yl] hexanoate
CID 158270679
2-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one
CID 58075907
tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
CID 58075998
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
CID 58075971
3-amino-N-[4-[[3-amino-4-(2,5-difluorophenyl)butanoyl]amino]butyl]-4-(4-bromophenyl)-2-hydroxybutanamide
CID 51034140
2-(2,5-difluorophenyl)-1-(1-phenylcyclobutyl)ethanol
CID 63080039
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one?
The IUPAC name of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one (CID 158774766) is 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one.
What is the SMILES notation for 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one?
The canonical SMILES for 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one is NC(CC(=O)CCC1(CCC(=O)C(O)C(N)Cc2ccccc2)CCCC1)Cc1cc(F)ccc1F.
What is the InChIKey of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one?
The InChIKey is IQIJLKAEJSDPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N2O3/c30-22-8-9-25(31)21(17-22)18-23(32)19-24(34)10-14-29(12-4-5-13-29)15-11-27(35)28(36)26(33)16-20-6-2-1-3-7-20/h1-3,6-9,17,23,26,28,36H,4-5,10-16,18-19,32-33H2.
What are the key properties of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one?
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one has a molecular weight of 500.63 g/mol, XLogP of 4.41, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one is sourced from PubChem (CID 158774766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).