2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide

C34H38Br2FN5O7 — CID 46878979

IUPAC2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
SMILESO=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)Nc1ccc(N2CCOCC2)cc1)C(Br)C(Br)c1ccc(F)cc1
InChIInChI=1S/C34H38Br2FN5O7/c35-29(22-6-8-23(37)9-7-22)30(36)34(48)41-28(20-44)33(47)39-26(18-21-4-2-1-3-5-21)31(45)40-27(19-43)32(46)38-24-10-12-25(13-11-24)42-14-16-49-17-15-42/h1-13,26-30,43-44H,14-20H2,(H,38,46)(H,39,47)(H,40,45)(H,41,48)/t26-,27-,28-,29?,30?/m0/s1
InChIKeyCVMIFLGRPPWGQP-BYYAUFHQSA-N
MW807.51 g/mol
LogP2.18
Rot. Bonds15

About 2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide

2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 46878979) has the molecular formula C34H38Br2FN5O7 and a molecular weight of 807.51 g/mol. Its IUPAC name is 2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
PubChem CID46878979
Molecular FormulaC34H38Br2FN5O7
Molecular Weight807.51 g/mol
Exact Mass805.11
IUPAC Name2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
SMILESO=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)Nc1ccc(N2CCOCC2)cc1)C(Br)C(Br)c1ccc(F)cc1
InChIInChI=1S/C34H38Br2FN5O7/c35-29(22-6-8-23(37)9-7-22)30(36)34(48)41-28(20-44)33(47)39-26(18-21-4-2-1-3-5-21)31(45)40-27(19-43)32(46)38-24-10-12-25(13-11-24)42-14-16-49-17-15-42/h1-13,26-30,43-44H,14-20H2,(H,38,46)(H,39,47)(H,40,45)(H,41,48)/t26-,27-,28-,29?,30?/m0/s1
InChIKeyCVMIFLGRPPWGQP-BYYAUFHQSA-N
XLogP2.18
TPSA169.33 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.51
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide with MolForge

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Related Compounds

2-[benzyl-(2-phenylacetyl)amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
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N-[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
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(3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid
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(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(3-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 55978049
2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenyl)acetamide
CID 43821473
(2R)-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-2-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 98460831
N-[1-(5-fluoro-2-morpholin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 118296373
N-[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]quinoxaline-2-carboxamide
CID 6723497
N-[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]-3-methoxybenzamide
CID 6723845
N-[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 6722855
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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of 2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide (CID 46878979) is 2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide is O=C(N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)Nc1ccc(N2CCOCC2)cc1)C(Br)C(Br)c1ccc(F)cc1.
What is the InChIKey of 2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
The InChIKey is CVMIFLGRPPWGQP-BYYAUFHQSA-N. The full InChI is InChI=1S/C34H38Br2FN5O7/c35-29(22-6-8-23(37)9-7-22)30(36)34(48)41-28(20-44)33(47)39-26(18-21-4-2-1-3-5-21)31(45)40-27(19-43)32(46)38-24-10-12-25(13-11-24)42-14-16-49-17-15-42/h1-13,26-30,43-44H,14-20H2,(H,38,46)(H,39,47)(H,40,45)(H,41,48)/t26-,27-,28-,29?,30?/m0/s1.
What are the key properties of 2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide?
2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 807.51 g/mol, XLogP of 2.18, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-(4-fluorophenyl)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 46878979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).