(2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C23H27F2N3O6 — CID 69040562

IUPAC(2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1ccc(Cc2cc(F)cc(F)c2)[nH]c1=O)C(=O)O
InChIInChI=1S/C23H27F2N3O6/c1-23(2,3)34-22(33)26-8-4-5-18(21(31)32)28-20(30)17-7-6-16(27-19(17)29)11-13-9-14(24)12-15(25)10-13/h6-7,9-10,12,18H,4-5,8,11H2,1-3H3,(H,26,33)(H,27,29)(H,28,30)(H,31,32)/t18-/m0/s1
InChIKeyCTYMOHKMTREAFW-SFHVURJKSA-N
MW479.48 g/mol
LogP2.73
Rot. Bonds9

About (2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 69040562) has the molecular formula C23H27F2N3O6 and a molecular weight of 479.48 g/mol. Its IUPAC name is (2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID69040562
Molecular FormulaC23H27F2N3O6
Molecular Weight479.48 g/mol
Exact Mass479.19
IUPAC Name(2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1ccc(Cc2cc(F)cc(F)c2)[nH]c1=O)C(=O)O
InChIInChI=1S/C23H27F2N3O6/c1-23(2,3)34-22(33)26-8-4-5-18(21(31)32)28-20(30)17-7-6-16(27-19(17)29)11-13-9-14(24)12-15(25)10-13/h6-7,9-10,12,18H,4-5,8,11H2,1-3H3,(H,26,33)(H,27,29)(H,28,30)(H,31,32)/t18-/m0/s1
InChIKeyCTYMOHKMTREAFW-SFHVURJKSA-N
XLogP2.73
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[6-[(3,5-dichlorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69041525
(2R)-5-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 69270454
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
3-[(3,5-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 105403730
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 54757131
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
(2S)-2-(iodoamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 163663176
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 69040562) is (2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)c1ccc(Cc2cc(F)cc(F)c2)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is CTYMOHKMTREAFW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27F2N3O6/c1-23(2,3)34-22(33)26-8-4-5-18(21(31)32)28-20(30)17-7-6-16(27-19(17)29)11-13-9-14(24)12-15(25)10-13/h6-7,9-10,12,18H,4-5,8,11H2,1-3H3,(H,26,33)(H,27,29)(H,28,30)(H,31,32)/t18-/m0/s1.
What are the key properties of (2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 479.48 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[(3,5-difluorophenyl)methyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 69040562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).