5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one

C30H37F2N3O3 — CID 58075898

IUPAC5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one
SMILESNC(CC(=O)CCC1(CCC(=O)C(O)C(N)Cc2c[nH]c3ccccc23)CCC1)Cc1cc(F)ccc1F
InChIInChI=1S/C30H37F2N3O3/c31-21-6-7-25(32)19(14-21)15-22(33)17-23(36)8-12-30(10-3-11-30)13-9-28(37)29(38)26(34)16-20-18-35-27-5-2-1-4-24(20)27/h1-2,4-7,14,18,22,26,29,35,38H,3,8-13,15-17,33-34H2
InChIKeyGWZUOJMVLWVOSV-UHFFFAOYSA-N
MW525.64 g/mol
LogP4.51
Rot. Bonds14

About 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one

5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one (PubChem CID 58075898) has the molecular formula C30H37F2N3O3 and a molecular weight of 525.64 g/mol. Its IUPAC name is 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one.

Molecular Properties

Compound Name5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one
PubChem CID58075898
Molecular FormulaC30H37F2N3O3
Molecular Weight525.64 g/mol
Exact Mass525.28
IUPAC Name5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one
SMILESNC(CC(=O)CCC1(CCC(=O)C(O)C(N)Cc2c[nH]c3ccccc23)CCC1)Cc1cc(F)ccc1F
InChIInChI=1S/C30H37F2N3O3/c31-21-6-7-25(32)19(14-21)15-22(33)17-23(36)8-12-30(10-3-11-30)13-9-28(37)29(38)26(34)16-20-18-35-27-5-2-1-4-24(20)27/h1-2,4-7,14,18,22,26,29,35,38H,3,8-13,15-17,33-34H2
InChIKeyGWZUOJMVLWVOSV-UHFFFAOYSA-N
XLogP4.51
TPSA122.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895
4-amino-5-(1H-indol-3-yl)pentanoic acid
CID 53414125
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
1-(4-fluorophenyl)-2-(1H-indol-3-yl)ethanol
CID 175092727
3-amino-4-(1H-indol-3-yl)butanoic acid;ethane;(2R)-1-(1H-indol-3-yl)pent-4-en-2-amine
CID 142188088
methyl (2R)-2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 2562425
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-(2-azaspiro[3.3]heptan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 79690006
(3R)-3-amino-4-(1H-indol-3-yl)-N-prop-2-ynylbutanamide
CID 169148389
(2S)-2-amino-N-(1-ethylcyclobutyl)-3-(1H-indol-3-yl)propanamide
CID 103827697

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one?
The IUPAC name of 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) is 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one.
What is the SMILES notation for 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one?
The canonical SMILES for 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one is NC(CC(=O)CCC1(CCC(=O)C(O)C(N)Cc2c[nH]c3ccccc23)CCC1)Cc1cc(F)ccc1F.
What is the InChIKey of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one?
The InChIKey is GWZUOJMVLWVOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O3/c31-21-6-7-25(32)19(14-21)15-22(33)17-23(36)8-12-30(10-3-11-30)13-9-28(37)29(38)26(34)16-20-18-35-27-5-2-1-4-24(20)27/h1-2,4-7,14,18,22,26,29,35,38H,3,8-13,15-17,33-34H2.
What are the key properties of 5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one?
5-amino-1-[1-[5-amino-6-(2,5-difluorophenyl)-3-oxohexyl]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one has a molecular weight of 525.64 g/mol, XLogP of 4.51, 14 rotatable bonds, 4 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]cyclobutyl]-4-hydroxy-6-(1H-indol-3-yl)hexan-3-one is sourced from PubChem (CID 58075898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).