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

C31H31Cl2N3O5 — CID 10145290

IUPAC(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid
SMILESCO[C@H](CNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H31Cl2N3O5/c1-41-28(30(38)39)18-34-29(37)23-9-7-20(8-10-23)19-36(31(40)35-26-16-24(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,34,37)(H,35,40)(H,38,39)/t28-/m1/s1
InChIKeyGIRRFIIUMQOFBL-MUUNZHRXSA-N
MW596.51 g/mol
LogP7.02
Rot. Bonds10

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

(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid (PubChem CID 10145290) has the molecular formula C31H31Cl2N3O5 and a molecular weight of 596.51 g/mol. Its IUPAC name is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid
PubChem CID10145290
Molecular FormulaC31H31Cl2N3O5
Molecular Weight596.51 g/mol
Exact Mass595.16
IUPAC Name(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid
SMILESCO[C@H](CNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1)C(=O)O
InChIInChI=1S/C31H31Cl2N3O5/c1-41-28(30(38)39)18-34-29(37)23-9-7-20(8-10-23)19-36(31(40)35-26-16-24(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,34,37)(H,35,40)(H,38,39)/t28-/m1/s1
InChIKeyGIRRFIIUMQOFBL-MUUNZHRXSA-N
XLogP7.02
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.51
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid with MolForge

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Related Compounds

(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-phenyl-ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 9914410
(2r)-N-[4-({4-(1-cyclohexen-1-yl)[(3,5-dichloroanilino)carbonyl]anilino}methyl)benzoyl]-2-hydroxy-beta-alanine
CID 10032265
(2S)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10144925
(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
3-(4-((1-(4-Cyclohexenylphenyl)-3-(3,5-dichlorophenyl)ureido)methyl)benzamido)propanoic acid
CID 10257357
(R)-3-{4-[3-(3-Chlorophenyl)-1-(4-cyclohex-1-enylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
CID 10280734
trans-3-(4-((1-(4-Tert-butylcyclohexyl)-3-(3,5-dichlorophenyl)ureido)methyl)benzamido)propanoic acid
CID 16100306
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 9916775
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 10232006
(2R)-3-[[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10348883
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,4-difluorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 11757256

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid (CID 10145290) is (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid is CO[C@H](CNC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid?
The InChIKey is GIRRFIIUMQOFBL-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H31Cl2N3O5/c1-41-28(30(38)39)18-34-29(37)23-9-7-20(8-10-23)19-36(31(40)35-26-16-24(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,34,37)(H,35,40)(H,38,39)/t28-/m1/s1.
What are the key properties of (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid?
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid has a molecular weight of 596.51 g/mol, XLogP of 7.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-methoxypropanoic acid is sourced from PubChem (CID 10145290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).