4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

C34H29BrN2O7 — CID 90354151

IUPAC4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCOc1cc(C(=O)c2ccc(Br)cc2)c(NC(=O)C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C34H29BrN2O7/c1-19-15-28(26(16-30(19)43-2)32(40)20-11-13-21(35)14-12-20)36-33(41)29(17-31(38)39)37-34(42)44-18-27-24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-16,27,29H,17-18H2,1-2H3,(H,36,41)(H,37,42)(H,38,39)
InChIKeyDQXRQLCKSDZZJI-UHFFFAOYSA-N
MW657.52 g/mol
LogP6.32
Rot. Bonds10

About 4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid

4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (PubChem CID 90354151) has the molecular formula C34H29BrN2O7 and a molecular weight of 657.52 g/mol. Its IUPAC name is 4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
PubChem CID90354151
Molecular FormulaC34H29BrN2O7
Molecular Weight657.52 g/mol
Exact Mass656.12
IUPAC Name4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
SMILESCOc1cc(C(=O)c2ccc(Br)cc2)c(NC(=O)C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C34H29BrN2O7/c1-19-15-28(26(16-30(19)43-2)32(40)20-11-13-21(35)14-12-20)36-33(41)29(17-31(38)39)37-34(42)44-18-27-24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-16,27,29H,17-18H2,1-2H3,(H,36,41)(H,37,42)(H,38,39)
InChIKeyDQXRQLCKSDZZJI-UHFFFAOYSA-N
XLogP6.32
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.52
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

4-(2-chloro-5-methylanilino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 165485744
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 167170098
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
2-(5-bromo-2-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 103663924
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(2-sulfamoylethylamino)butanoic acid
CID 165485918
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882294
4-chloro-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]benzoic acid
CID 165484954
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882305

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid (CID 90354151) is 4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is COc1cc(C(=O)c2ccc(Br)cc2)c(NC(=O)C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1C.
What is the InChIKey of 4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
The InChIKey is DQXRQLCKSDZZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrN2O7/c1-19-15-28(26(16-30(19)43-2)32(40)20-11-13-21(35)14-12-20)36-33(41)29(17-31(38)39)37-34(42)44-18-27-24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-16,27,29H,17-18H2,1-2H3,(H,36,41)(H,37,42)(H,38,39).
What are the key properties of 4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid?
4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid has a molecular weight of 657.52 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromobenzoyl)-4-methoxy-5-methylanilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 90354151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).