methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate

C31H30Cl2FN3O4 — CID 87417997

IUPACmethyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate
SMILESCOC(=O)[C@@H](F)CNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H30Cl2FN3O4/c1-41-30(39)28(34)18-35-29(38)23-9-7-20(8-10-23)19-37(31(40)36-26-16-24(32)15-25(33)17-26)27-13-11-22(12-14-27)21-5-3-2-4-6-21/h5,7-17,28H,2-4,6,18-19H2,1H3,(H,35,38)(H,36,40)/t28-/m0/s1
InChIKeyKNVKFJPNPXOWNZ-NDEPHWFRSA-N
MW598.50 g/mol
LogP7.43
Rot. Bonds9

About methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate

methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate (PubChem CID 87417997) has the molecular formula C31H30Cl2FN3O4 and a molecular weight of 598.50 g/mol. Its IUPAC name is methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate
PubChem CID87417997
Molecular FormulaC31H30Cl2FN3O4
Molecular Weight598.50 g/mol
Exact Mass597.16
IUPAC Namemethyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate
SMILESCOC(=O)[C@@H](F)CNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H30Cl2FN3O4/c1-41-30(39)28(34)18-35-29(38)23-9-7-20(8-10-23)19-37(31(40)36-26-16-24(32)15-25(33)17-26)27-13-11-22(12-14-27)21-5-3-2-4-6-21/h5,7-17,28H,2-4,6,18-19H2,1H3,(H,35,38)(H,36,40)/t28-/m0/s1
InChIKeyKNVKFJPNPXOWNZ-NDEPHWFRSA-N
XLogP7.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol
CID 67484817
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;ethoxyethane
CID 67484641
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 87419420
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-fluoro-3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584921
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-nitrophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584906
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584917
(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062525
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584898
5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid
CID 67482343
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062492
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 23396033
ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate
CID 67483173

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate?
The IUPAC name of methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate (CID 87417997) is methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate.
What is the SMILES notation for methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate?
The canonical SMILES for methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate is COC(=O)[C@@H](F)CNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate?
The InChIKey is KNVKFJPNPXOWNZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30Cl2FN3O4/c1-41-30(39)28(34)18-35-29(38)23-9-7-20(8-10-23)19-37(31(40)36-26-16-24(32)15-25(33)17-26)27-13-11-22(12-14-27)21-5-3-2-4-6-21/h5,7-17,28H,2-4,6,18-19H2,1H3,(H,35,38)(H,36,40)/t28-/m0/s1.
What are the key properties of methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate?
methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate has a molecular weight of 598.50 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoate is sourced from PubChem (CID 87417997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).