[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C33H33N4O7P — CID 5329224

IUPAC[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc3ccccc3c2)no1
InChIInChI=1S/C33H33N4O7P/c1-22(38)34-30(20-24-12-16-28(17-13-24)44-45(40,41)42)32(39)35-29(18-14-23-7-3-2-4-8-23)33-36-31(37-43-33)21-25-11-15-26-9-5-6-10-27(26)19-25/h2-13,15-17,19,29-30H,14,18,20-21H2,1H3,(H,34,38)(H,35,39)(H2,40,41,42)/t29-,30-/m0/s1
InChIKeyQTYKSUZAVYPFNL-KYJUHHDHSA-N
MW628.62 g/mol
LogP4.82
Rot. Bonds13

About [4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 5329224) has the molecular formula C33H33N4O7P and a molecular weight of 628.62 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID5329224
Molecular FormulaC33H33N4O7P
Molecular Weight628.62 g/mol
Exact Mass628.21
IUPAC Name[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc3ccccc3c2)no1
InChIInChI=1S/C33H33N4O7P/c1-22(38)34-30(20-24-12-16-28(17-13-24)44-45(40,41)42)32(39)35-29(18-14-23-7-3-2-4-8-23)33-36-31(37-43-33)21-25-11-15-26-9-5-6-10-27(26)19-25/h2-13,15-17,19,29-30H,14,18,20-21H2,1H3,(H,34,38)(H,35,39)(H2,40,41,42)/t29-,30-/m0/s1
InChIKeyQTYKSUZAVYPFNL-KYJUHHDHSA-N
XLogP4.82
TPSA163.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.62
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid
CID 144944983
3-(aminomethyl)-N-[1-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-phenylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 22949329
2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 126558116
5-[1-[[(2R)-2-[[(E)-4-aminopent-2-enoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 143138981
[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 51002670
(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid
CID 10580224
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73350151
[4-[(2S)-2-acetamido-3-[[(2R)-1-(dipentylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 10507070
[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1,4-dioxo-1-(3-phenylpropylamino)butan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 154573935
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]benzamide
CID 120868474

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 5329224) is [4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCc1ccccc1)c1nc(Cc2ccc3ccccc3c2)no1.
What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is QTYKSUZAVYPFNL-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H33N4O7P/c1-22(38)34-30(20-24-12-16-28(17-13-24)44-45(40,41)42)32(39)35-29(18-14-23-7-3-2-4-8-23)33-36-31(37-43-33)21-25-11-15-26-9-5-6-10-27(26)19-25/h2-13,15-17,19,29-30H,14,18,20-21H2,1H3,(H,34,38)(H,35,39)(H2,40,41,42)/t29-,30-/m0/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 628.62 g/mol, XLogP of 4.82, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 5329224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).