4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C35H47F2N3O6 — CID 10122238

IUPAC4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CC(C)C(=O)NCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C35H47F2N3O6/c1-4-13-40(14-5-2)34(44)27-8-6-7-26(19-27)33(43)39-30(18-24-16-28(36)20-29(37)17-24)31(41)15-22(3)32(42)38-21-23-9-11-25(12-10-23)35(45)46/h6-8,16-17,19-20,22-23,25,30-31,41H,4-5,9-15,18,21H2,1-3H3,(H,38,42)(H,39,43)(H,45,46)
InChIKeyVVEHHRVMQUBJOL-UHFFFAOYSA-N
MW643.77 g/mol
LogP4.96
Rot. Bonds16

About 4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10122238) has the molecular formula C35H47F2N3O6 and a molecular weight of 643.77 g/mol. Its IUPAC name is 4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID10122238
Molecular FormulaC35H47F2N3O6
Molecular Weight643.77 g/mol
Exact Mass643.34
IUPAC Name4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CC(C)C(=O)NCC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C35H47F2N3O6/c1-4-13-40(14-5-2)34(44)27-8-6-7-26(19-27)33(43)39-30(18-24-16-28(36)20-29(37)17-24)31(41)15-22(3)32(42)38-21-23-9-11-25(12-10-23)35(45)46/h6-8,16-17,19-20,22-23,25,30-31,41H,4-5,9-15,18,21H2,1-3H3,(H,38,42)(H,39,43)(H,45,46)
InChIKeyVVEHHRVMQUBJOL-UHFFFAOYSA-N
XLogP4.96
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.77
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[(2R,4S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58619804
methyl 4-[[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-propylhexanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 10327259
1-N-[(3S,5R)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxy-6-oxoheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58619801
1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58738165
1-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-6-oxo-6-(prop-2-ynylamino)hexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209613
1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58738071
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(2,3-difluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58738224
1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737701
1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-5-methyl-6-oxo-1-(1,3-thiazol-2-yl)hexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737913
1-N-[(2S,3R)-3-hydroxy-4-[[(1R)-1-hydroxyethyl]amino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10226207
1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58737879

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 10122238) is 4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CC(C)C(=O)NCC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VVEHHRVMQUBJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F2N3O6/c1-4-13-40(14-5-2)34(44)27-8-6-7-26(19-27)33(43)39-30(18-24-16-28(36)20-29(37)17-24)31(41)15-22(3)32(42)38-21-23-9-11-25(12-10-23)35(45)46/h6-8,16-17,19-20,22-23,25,30-31,41H,4-5,9-15,18,21H2,1-3H3,(H,38,42)(H,39,43)(H,45,46).
What are the key properties of 4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 643.77 g/mol, XLogP of 4.96, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-4-hydroxy-2-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10122238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).