methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate

C30H34BrNO4 — CID 58717842

IUPACmethyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate
SMILESCCCCCCCOc1ccc(Br)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C30H34BrNO4/c1-3-4-5-6-10-19-36-28-18-17-25(31)21-26(28)29(33)32-27(30(34)35-2)20-22-13-15-24(16-14-22)23-11-8-7-9-12-23/h7-9,11-18,21,27H,3-6,10,19-20H2,1-2H3,(H,32,33)/t27-/m0/s1
InChIKeyMEVJJRUQKIEOHM-MHZLTWQESA-N
MW552.51 g/mol
LogP6.98
Rot. Bonds13

About methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate

methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate (PubChem CID 58717842) has the molecular formula C30H34BrNO4 and a molecular weight of 552.51 g/mol. Its IUPAC name is methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate
PubChem CID58717842
Molecular FormulaC30H34BrNO4
Molecular Weight552.51 g/mol
Exact Mass551.17
IUPAC Namemethyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate
SMILESCCCCCCCOc1ccc(Br)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C30H34BrNO4/c1-3-4-5-6-10-19-36-28-18-17-25(31)21-26(28)29(33)32-27(30(34)35-2)20-22-13-15-24(16-14-22)23-11-8-7-9-12-23/h7-9,11-18,21,27H,3-6,10,19-20H2,1-2H3,(H,32,33)/t27-/m0/s1
InChIKeyMEVJJRUQKIEOHM-MHZLTWQESA-N
XLogP6.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 68868895
methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58718064
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
CID 17177987
methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 11250745
5-bromo-2-butoxy-N'-(4-phenylbenzoyl)benzohydrazide
CID 17350206
methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717828
methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-hexoxy-N'-(2-methylbenzoyl)benzohydrazide
CID 17343483
methyl (2S)-2-[[2-hydroxy-5-(3-hydroxy-4-methoxyphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 142862263
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate (CID 58717842) is methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate is CCCCCCCOc1ccc(Br)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is MEVJJRUQKIEOHM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34BrNO4/c1-3-4-5-6-10-19-36-28-18-17-25(31)21-26(28)29(33)32-27(30(34)35-2)20-22-13-15-24(16-14-22)23-11-8-7-9-12-23/h7-9,11-18,21,27H,3-6,10,19-20H2,1-2H3,(H,32,33)/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate?
methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 552.51 g/mol, XLogP of 6.98, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 58717842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).