3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

C30H29Cl2N3O4 — CID 10257357

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H29Cl2N3O4/c31-24-16-25(32)18-26(17-24)34-30(39)35(27-12-10-22(11-13-27)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(38)33-15-14-28(36)37/h4,6-13,16-18H,1-3,5,14-15,19H2,(H,33,38)(H,34,39)(H,36,37)
InChIKeyVHURVYZHODPCCB-UHFFFAOYSA-N
MW566.49 g/mol
LogP7.39
Rot. Bonds9

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

3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 10257357) has the molecular formula C30H29Cl2N3O4 and a molecular weight of 566.49 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID10257357
Molecular FormulaC30H29Cl2N3O4
Molecular Weight566.49 g/mol
Exact Mass565.15
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H29Cl2N3O4/c31-24-16-25(32)18-26(17-24)34-30(39)35(27-12-10-22(11-13-27)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(38)33-15-14-28(36)37/h4,6-13,16-18H,1-3,5,14-15,19H2,(H,33,38)(H,34,39)(H,36,37)
InChIKeyVHURVYZHODPCCB-UHFFFAOYSA-N
XLogP7.39
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647670
(3R)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647675
(3S)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647507
(3S)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647512
3-[[4-[5-Chloro-2-[1-[4-(4-chlorophenyl)anilino]ethyl]phenyl]benzoyl]amino]propanoic acid
CID 71059966
3-{4-[8-tert-Butyl-3-(3,5-dichloro-phenyl)-2-oxo-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-benzoylamino}-propionic acid
CID 10007966
(2r)-N-[4-({4-(1-cyclohexen-1-yl)[(3,5-dichloroanilino)carbonyl]anilino}methyl)benzoyl]-2-hydroxy-beta-alanine
CID 10032265
1-(3,5-Dichlorophenyl)-3-[[4-[4-(3-formylphenyl)phenyl]-1-methylpiperidin-4-yl]methyl]urea
CID 10141528
(2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144925
(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-(3,5-dichlorophenyl)ureidomethyl]benzoylamino}-2-methoxypropionic acid
CID 10145290
(R/S)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-(3,5-dichlorophenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10231964
(R)-3-{4-[1-(4-Cyclohexylphenyl)-3-(3,5-dichlorophenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10232009

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 10257357) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is VHURVYZHODPCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O4/c31-24-16-25(32)18-26(17-24)34-30(39)35(27-12-10-22(11-13-27)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(38)33-15-14-28(36)37/h4,6-13,16-18H,1-3,5,14-15,19H2,(H,33,38)(H,34,39)(H,36,37).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 566.49 g/mol, XLogP of 7.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10257357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).