(2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid

C30H26Cl2N4O4 — CID 167660413

IUPAC(2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
SMILESO=C(NC[C@H](CC(=O)c1c(Cl)cc(-n2cnc(-c3ccccc3)c2)cc1Cl)C(=O)O)N[C@@H]1CCc2ccccc21
InChIInChI=1S/C30H26Cl2N4O4/c31-23-13-21(36-16-26(34-17-36)19-7-2-1-3-8-19)14-24(32)28(23)27(37)12-20(29(38)39)15-33-30(40)35-25-11-10-18-6-4-5-9-22(18)25/h1-9,13-14,16-17,20,25H,10-12,15H2,(H,38,39)(H2,33,35,40)/t20-,25+/m0/s1
InChIKeyRWKPAIMZYYJTLH-NBGIEHNGSA-N
MW577.47 g/mol
LogP6.11
Rot. Bonds9

About (2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid

(2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid (PubChem CID 167660413) has the molecular formula C30H26Cl2N4O4 and a molecular weight of 577.47 g/mol. Its IUPAC name is (2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
PubChem CID167660413
Molecular FormulaC30H26Cl2N4O4
Molecular Weight577.47 g/mol
Exact Mass576.13
IUPAC Name(2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
SMILESO=C(NC[C@H](CC(=O)c1c(Cl)cc(-n2cnc(-c3ccccc3)c2)cc1Cl)C(=O)O)N[C@@H]1CCc2ccccc21
InChIInChI=1S/C30H26Cl2N4O4/c31-23-13-21(36-16-26(34-17-36)19-7-2-1-3-8-19)14-24(32)28(23)27(37)12-20(29(38)39)15-33-30(40)35-25-11-10-18-6-4-5-9-22(18)25/h1-9,13-14,16-17,20,25H,10-12,15H2,(H,38,39)(H2,33,35,40)/t20-,25+/m0/s1
InChIKeyRWKPAIMZYYJTLH-NBGIEHNGSA-N
XLogP6.11
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.47
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167698469
4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid
CID 167663746
(2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167674096
(2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035689
(2S)-4-[2,6-dichloro-3-[[2-(3-chlorophenyl)acetyl]-methylamino]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167621893
2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 166506972
methyl 2,6-dichloro-4-(4-phenylimidazol-1-yl)benzoate
CID 157035630
(2S)-2-amino-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 70945803
2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 157035829
1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate
CID 167671984
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 110887524
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111337898

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid (CID 167660413) is (2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid is O=C(NC[C@H](CC(=O)c1c(Cl)cc(-n2cnc(-c3ccccc3)c2)cc1Cl)C(=O)O)N[C@@H]1CCc2ccccc21.
What is the InChIKey of (2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?
The InChIKey is RWKPAIMZYYJTLH-NBGIEHNGSA-N. The full InChI is InChI=1S/C30H26Cl2N4O4/c31-23-13-21(36-16-26(34-17-36)19-7-2-1-3-8-19)14-24(32)28(23)27(37)12-20(29(38)39)15-33-30(40)35-25-11-10-18-6-4-5-9-22(18)25/h1-9,13-14,16-17,20,25H,10-12,15H2,(H,38,39)(H2,33,35,40)/t20-,25+/m0/s1.
What are the key properties of (2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid?
(2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid has a molecular weight of 577.47 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 167660413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).