4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid

C30H29Cl2N3O6 — CID 167663746

IUPAC4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid
SMILESCOc1cccc(CNC(=O)c2cc(Cl)c(C(=O)CC(CNC(=O)NC3CCc4ccccc43)C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C30H29Cl2N3O6/c1-41-21-7-4-5-17(11-21)15-33-28(37)19-12-23(31)27(24(32)13-19)26(36)14-20(29(38)39)16-34-30(40)35-25-10-9-18-6-2-3-8-22(18)25/h2-8,11-13,20,25H,9-10,14-16H2,1H3,(H,33,37)(H,38,39)(H2,34,35,40)
InChIKeySIFYHAUJRIWNLT-UHFFFAOYSA-N
MW598.48 g/mol
LogP5.19
Rot. Bonds11

About 4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid

4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid (PubChem CID 167663746) has the molecular formula C30H29Cl2N3O6 and a molecular weight of 598.48 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid
PubChem CID167663746
Molecular FormulaC30H29Cl2N3O6
Molecular Weight598.48 g/mol
Exact Mass597.14
IUPAC Name4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid
SMILESCOc1cccc(CNC(=O)c2cc(Cl)c(C(=O)CC(CNC(=O)NC3CCc4ccccc43)C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C30H29Cl2N3O6/c1-41-21-7-4-5-17(11-21)15-33-28(37)19-12-23(31)27(24(32)13-19)26(36)14-20(29(38)39)16-34-30(40)35-25-10-9-18-6-2-3-8-22(18)25/h2-8,11-13,20,25H,9-10,14-16H2,1H3,(H,33,37)(H,38,39)(H2,34,35,40)
InChIKeySIFYHAUJRIWNLT-UHFFFAOYSA-N
XLogP5.19
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.48
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid with MolForge

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Related Compounds

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
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)-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
(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
(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
(2S)-4-[3-(benzylsulfonylamino)-2,6-dichlorophenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167674096
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
2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 166506972
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
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 42952530
(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
methyl (2S)-2-amino-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 157035640

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid (CID 167663746) is 4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid is COc1cccc(CNC(=O)c2cc(Cl)c(C(=O)CC(CNC(=O)NC3CCc4ccccc43)C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid?
The InChIKey is SIFYHAUJRIWNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O6/c1-41-21-7-4-5-17(11-21)15-33-28(37)19-12-23(31)27(24(32)13-19)26(36)14-20(29(38)39)16-34-30(40)35-25-10-9-18-6-2-3-8-22(18)25/h2-8,11-13,20,25H,9-10,14-16H2,1H3,(H,33,37)(H,38,39)(H2,34,35,40).
What are the key properties of 4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid?
4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid has a molecular weight of 598.48 g/mol, XLogP of 5.19, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-2-[(2,3-dihydro-1H-inden-1-ylcarbamoylamino)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 167663746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).