3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H29Cl2N3O5 — CID 22311159

IUPAC3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NC(c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C30H29Cl2N3O5/c31-24-15-14-23(16-25(24)32)34-30(40)35-27(20-8-6-19(7-9-20)18-4-2-1-3-5-18)21-10-12-22(13-11-21)28(37)33-17-26(36)29(38)39/h4,6-16,26-27,36H,1-3,5,17H2,(H,33,37)(H,38,39)(H2,34,35,40)
InChIKeyJAKOFYBLBLHMEG-UHFFFAOYSA-N
MW582.48 g/mol
LogP6.04
Rot. Bonds9

About 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 22311159) has the molecular formula C30H29Cl2N3O5 and a molecular weight of 582.48 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID22311159
Molecular FormulaC30H29Cl2N3O5
Molecular Weight582.48 g/mol
Exact Mass581.15
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NC(c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C30H29Cl2N3O5/c31-24-15-14-23(16-25(24)32)34-30(40)35-27(20-8-6-19(7-9-20)18-4-2-1-3-5-18)21-10-12-22(13-11-21)28(37)33-17-26(36)29(38)39/h4,6-16,26-27,36H,1-3,5,17H2,(H,33,37)(H,38,39)(H2,34,35,40)
InChIKeyJAKOFYBLBLHMEG-UHFFFAOYSA-N
XLogP6.04
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 56.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,5-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoate
CID 67483173
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[1-(3,4-dichlorophenyl)ethylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062659
(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-[(3,5-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
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062492
(2R)-3-[[4-[[N-[N-amino-N'-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67489130
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[1-(3,4-dichlorophenyl)ethylamino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742130
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311113
3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636920
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 23396033
(2R)-3-[[4-[[N-[(Z)-1-[3,5-bis(trifluoromethyl)anilino]-2-nitroethenyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59123112

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 22311159) is 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(Nc1ccc(Cl)c(Cl)c1)NC(c1ccc(C(=O)NCC(O)C(=O)O)cc1)c1ccc(C2=CCCCC2)cc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is JAKOFYBLBLHMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O5/c31-24-15-14-23(16-25(24)32)34-30(40)35-27(20-8-6-19(7-9-20)18-4-2-1-3-5-18)21-10-12-22(13-11-21)28(37)33-17-26(36)29(38)39/h4,6-16,26-27,36H,1-3,5,17H2,(H,33,37)(H,38,39)(H2,34,35,40).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 582.48 g/mol, XLogP of 6.04, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)phenyl]-[(3,4-dichlorophenyl)carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 22311159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).