2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid

C28H27Cl2N3O5 — CID 166506972

IUPAC2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
SMILESO=C(NCC(NC(=O)c1c(Cl)cc(COCc2ccccc2)cc1Cl)C(=O)O)NC1CCc2ccccc21
InChIInChI=1S/C28H27Cl2N3O5/c29-21-12-18(16-38-15-17-6-2-1-3-7-17)13-22(30)25(21)26(34)32-24(27(35)36)14-31-28(37)33-23-11-10-19-8-4-5-9-20(19)23/h1-9,12-13,23-24H,10-11,14-16H2,(H,32,34)(H,35,36)(H2,31,33,37)
InChIKeyUPDQEHGAFDGFLT-UHFFFAOYSA-N
MW556.45 g/mol
LogP4.88
Rot. Bonds10

About 2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid

2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid (PubChem CID 166506972) has the molecular formula C28H27Cl2N3O5 and a molecular weight of 556.45 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
PubChem CID166506972
Molecular FormulaC28H27Cl2N3O5
Molecular Weight556.45 g/mol
Exact Mass555.13
IUPAC Name2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
SMILESO=C(NCC(NC(=O)c1c(Cl)cc(COCc2ccccc2)cc1Cl)C(=O)O)NC1CCc2ccccc21
InChIInChI=1S/C28H27Cl2N3O5/c29-21-12-18(16-38-15-17-6-2-1-3-7-17)13-22(30)25(21)26(34)32-24(27(35)36)14-31-28(37)33-23-11-10-19-8-4-5-9-20(19)23/h1-9,12-13,23-24H,10-11,14-16H2,(H,32,34)(H,35,36)(H2,31,33,37)
InChIKeyUPDQEHGAFDGFLT-UHFFFAOYSA-N
XLogP4.88
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 170162140
(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
benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 167265945
benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate
CID 157035661
(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035531
benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 166506979
2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 157035829
(2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 157035647
2,6-dichloro-4-N-[(3-chlorophenyl)methyl]-1-N-[(2R)-1-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propan-2-yl]benzene-1,4-dicarboxamide
CID 166818260
(2S)-2-amino-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 70945803
benzyl (2S)-2-[(5-chloro-1,2,3,6-tetrahydropyridin-6-yl)amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoate
CID 166818145
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 110887524

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?
The IUPAC name of 2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid (CID 166506972) is 2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid is O=C(NCC(NC(=O)c1c(Cl)cc(COCc2ccccc2)cc1Cl)C(=O)O)NC1CCc2ccccc21.
What is the InChIKey of 2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?
The InChIKey is UPDQEHGAFDGFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O5/c29-21-12-18(16-38-15-17-6-2-1-3-7-17)13-22(30)25(21)26(34)32-24(27(35)36)14-31-28(37)33-23-11-10-19-8-4-5-9-20(19)23/h1-9,12-13,23-24H,10-11,14-16H2,(H,32,34)(H,35,36)(H2,31,33,37).
What are the key properties of 2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?
2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid has a molecular weight of 556.45 g/mol, XLogP of 4.88, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 166506972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).