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

C30H40F2N2O4 — CID 58075977

IUPAC5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one
SMILESNC(CC(=O)CCC1(CCC(=O)C(O)C(N)COCc2ccccc2)CCCC1)Cc1cc(F)ccc1F
InChIInChI=1S/C30H40F2N2O4/c31-23-8-9-26(32)22(16-23)17-24(33)18-25(35)10-14-30(12-4-5-13-30)15-11-28(36)29(37)27(34)20-38-19-21-6-2-1-3-7-21/h1-3,6-9,16,24,27,29,37H,4-5,10-15,17-20,33-34H2
InChIKeyOKUOLQDJKUPSNQ-UHFFFAOYSA-N
MW530.66 g/mol
LogP4.39
Rot. Bonds16

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

5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one (PubChem CID 58075977) has the molecular formula C30H40F2N2O4 and a molecular weight of 530.66 g/mol. Its IUPAC name is 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one.

Molecular Properties

Compound Name5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one
PubChem CID58075977
Molecular FormulaC30H40F2N2O4
Molecular Weight530.66 g/mol
Exact Mass530.30
IUPAC Name5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one
SMILESNC(CC(=O)CCC1(CCC(=O)C(O)C(N)COCc2ccccc2)CCCC1)Cc1cc(F)ccc1F
InChIInChI=1S/C30H40F2N2O4/c31-23-8-9-26(32)22(16-23)17-24(33)18-25(35)10-14-30(12-4-5-13-30)15-11-28(36)29(37)27(34)20-38-19-21-6-2-1-3-7-21/h1-3,6-9,16,24,27,29,37H,4-5,10-15,17-20,33-34H2
InChIKeyOKUOLQDJKUPSNQ-UHFFFAOYSA-N
XLogP4.39
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylhexan-3-one
CID 158774766
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-amino-9-[2-amino-3-(2,5-difluorophenyl)propyl]sulfonyl-3-hydroxy-1-phenylmethoxynonan-4-one
CID 58075907
benzyl N-[12-amino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-4,10-dioxo-13-phenylmethoxytridecan-2-yl]carbamate
CID 58075971
tert-butyl N-[12-amino-13-(2,5-difluorophenyl)-3-hydroxy-7,7-dimethyl-4,10-dioxo-1-phenylmethoxytridecan-2-yl]carbamate
CID 58075998
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
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100

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-phenylmethoxyhexan-3-one?
The IUPAC name of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one (CID 58075977) is 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one.
What is the SMILES notation for 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one?
The canonical SMILES for 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one is NC(CC(=O)CCC1(CCC(=O)C(O)C(N)COCc2ccccc2)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-phenylmethoxyhexan-3-one?
The InChIKey is OKUOLQDJKUPSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N2O4/c31-23-8-9-26(32)22(16-23)17-24(33)18-25(35)10-14-30(12-4-5-13-30)15-11-28(36)29(37)27(34)20-38-19-21-6-2-1-3-7-21/h1-3,6-9,16,24,27,29,37H,4-5,10-15,17-20,33-34H2.
What are the key properties of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one?
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclopentyl]-4-hydroxy-6-phenylmethoxyhexan-3-one has a molecular weight of 530.66 g/mol, XLogP of 4.39, 16 rotatable bonds, 3 hydrogen bond donors, and 6 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-phenylmethoxyhexan-3-one is sourced from PubChem (CID 58075977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).