methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate

C23H27N3O5 — CID 155529531

IUPACmethyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)n1
InChIInChI=1S/C23H27N3O5/c1-15(2)12-20(22(29)24-17(14-27)13-16-8-5-4-6-9-16)26-21(28)18-10-7-11-19(25-18)23(30)31-3/h4-11,14-15,17,20H,12-13H2,1-3H3,(H,24,29)(H,26,28)/t17?,20-/m0/s1
InChIKeyBXVLDEWRXLFICD-OZBJMMHXSA-N
MW425.49 g/mol
LogP1.94
Rot. Bonds10

About methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate

methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate (PubChem CID 155529531) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate
PubChem CID155529531
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Namemethyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)n1
InChIInChI=1S/C23H27N3O5/c1-15(2)12-20(22(29)24-17(14-27)13-16-8-5-4-6-9-16)26-21(28)18-10-7-11-19(25-18)23(30)31-3/h4-11,14-15,17,20H,12-13H2,1-3H3,(H,24,29)(H,26,28)/t17?,20-/m0/s1
InChIKeyBXVLDEWRXLFICD-OZBJMMHXSA-N
XLogP1.94
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate (CID 155529531) is methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate is COC(=O)c1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NC(C=O)Cc2ccccc2)n1.
What is the InChIKey of methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate?
The InChIKey is BXVLDEWRXLFICD-OZBJMMHXSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-15(2)12-20(22(29)24-17(14-27)13-16-8-5-4-6-9-16)26-21(28)18-10-7-11-19(25-18)23(30)31-3/h4-11,14-15,17,20H,12-13H2,1-3H3,(H,24,29)(H,26,28)/t17?,20-/m0/s1.
What are the key properties of methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate?
methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 155529531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).