[(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate

C23H33N4O9P — CID 175373227

IUPAC[(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate
SMILESCC(C)C[C@H](NC(=O)CC(=O)Nc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(=O)(O)O
InChIInChI=1S/C23H33N4O9P/c1-14(2)10-18(26-21(30)12-20(29)25-16-6-4-3-5-7-16)23(32)27-17(11-15-8-9-24-22(15)31)19(28)13-36-37(33,34)35/h3-7,14-15,17-18H,8-13H2,1-2H3,(H,24,31)(H,25,29)(H,26,30)(H,27,32)(H2,33,34,35)/t15-,17-,18-/m0/s1
InChIKeyLUGJVMLTTHBQSY-SZMVWBNQSA-N
MW540.51 g/mol
LogP0.24
Rot. Bonds14

About [(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate

[(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate (PubChem CID 175373227) has the molecular formula C23H33N4O9P and a molecular weight of 540.51 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate
PubChem CID175373227
Molecular FormulaC23H33N4O9P
Molecular Weight540.51 g/mol
Exact Mass540.20
IUPAC Name[(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate
SMILESCC(C)C[C@H](NC(=O)CC(=O)Nc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(=O)(O)O
InChIInChI=1S/C23H33N4O9P/c1-14(2)10-18(26-21(30)12-20(29)25-16-6-4-3-5-7-16)23(32)27-17(11-15-8-9-24-22(15)31)19(28)13-36-37(33,34)35/h3-7,14-15,17-18H,8-13H2,1-2H3,(H,24,31)(H,25,29)(H,26,30)(H,27,32)(H2,33,34,35)/t15-,17-,18-/m0/s1
InChIKeyLUGJVMLTTHBQSY-SZMVWBNQSA-N
XLogP0.24
TPSA200.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 50.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate (CID 175373227) is [(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate is CC(C)C[C@H](NC(=O)CC(=O)Nc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(=O)(O)O.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate?
The InChIKey is LUGJVMLTTHBQSY-SZMVWBNQSA-N. The full InChI is InChI=1S/C23H33N4O9P/c1-14(2)10-18(26-21(30)12-20(29)25-16-6-4-3-5-7-16)23(32)27-17(11-15-8-9-24-22(15)31)19(28)13-36-37(33,34)35/h3-7,14-15,17-18H,8-13H2,1-2H3,(H,24,31)(H,25,29)(H,26,30)(H,27,32)(H2,33,34,35)/t15-,17-,18-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate?
[(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate has a molecular weight of 540.51 g/mol, XLogP of 0.24, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(3-anilino-3-oxopropanoyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 175373227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).