(2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide

C31H33FN4O6 — CID 46878836

IUPAC(2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide
SMILESO=C(/C=C/c1ccc(F)cc1)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NCc1ccccc1
InChIInChI=1S/C31H33FN4O6/c32-24-14-11-21(12-15-24)13-16-28(39)34-27(20-38)31(42)35-25(17-22-7-3-1-4-8-22)30(41)36-26(19-37)29(40)33-18-23-9-5-2-6-10-23/h1-16,25-27,37-38H,17-20H2,(H,33,40)(H,34,39)(H,35,42)(H,36,41)/b16-13+/t25-,26-,27-/m0/s1
InChIKeyJACRCPQHBUHKHH-SVAVYNKWSA-N
MW576.63 g/mol
LogP0.84
Rot. Bonds14

About (2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide

(2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide (PubChem CID 46878836) has the molecular formula C31H33FN4O6 and a molecular weight of 576.63 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide
PubChem CID46878836
Molecular FormulaC31H33FN4O6
Molecular Weight576.63 g/mol
Exact Mass576.24
IUPAC Name(2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide
SMILESO=C(/C=C/c1ccc(F)cc1)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NCc1ccccc1
InChIInChI=1S/C31H33FN4O6/c32-24-14-11-21(12-15-24)13-16-28(39)34-27(20-38)31(42)35-25(17-22-7-3-1-4-8-22)30(41)36-26(19-37)29(40)33-18-23-9-5-2-6-10-23/h1-16,25-27,37-38H,17-20H2,(H,33,40)(H,34,39)(H,35,42)(H,36,41)/b16-13+/t25-,26-,27-/m0/s1
InChIKeyJACRCPQHBUHKHH-SVAVYNKWSA-N
XLogP0.84
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 50.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 137349985
N-[(4-fluorophenyl)methyl]-3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanamide
CID 4180033
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 3658758
(2S)-2-acetamido-N-[(2S)-1-[[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 71413189
(2S)-2-[[2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxy-N-(3-methylbutyl)propanamide
CID 46879357
(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 72700618
[1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamic acid
CID 77465110
[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] benzoate
CID 127038546
(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 10770287
N-[(E)-but-2-enyl]-3-(3,5-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 145029884

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide (CID 46878836) is (2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide is O=C(/C=C/c1ccc(F)cc1)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide?
The InChIKey is JACRCPQHBUHKHH-SVAVYNKWSA-N. The full InChI is InChI=1S/C31H33FN4O6/c32-24-14-11-21(12-15-24)13-16-28(39)34-27(20-38)31(42)35-25(17-22-7-3-1-4-8-22)30(41)36-26(19-37)29(40)33-18-23-9-5-2-6-10-23/h1-16,25-27,37-38H,17-20H2,(H,33,40)(H,34,39)(H,35,42)(H,36,41)/b16-13+/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide?
(2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide has a molecular weight of 576.63 g/mol, XLogP of 0.84, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 46878836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).