3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

C22H25FN4O5 — CID 146450260

IUPAC3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)n3c2CCCC3)ccc1F
InChIInChI=1S/C22H25FN4O5/c1-11-9-13(6-7-15(11)23)25-21(31)14-10-17(27-8-4-3-5-16(14)27)19(29)22(32)26-18(12(2)28)20(24)30/h6-7,9-10,12,18,28H,3-5,8H2,1-2H3,(H2,24,30)(H,25,31)(H,26,32)/t12-,18+/m1/s1
InChIKeyCNHGVDNXPRSAPL-XIKOKIGWSA-N
MW444.46 g/mol
LogP1.06
Rot. Bonds7

About 3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146450260) has the molecular formula C22H25FN4O5 and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146450260
Molecular FormulaC22H25FN4O5
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)n3c2CCCC3)ccc1F
InChIInChI=1S/C22H25FN4O5/c1-11-9-13(6-7-15(11)23)25-21(31)14-10-17(27-8-4-3-5-16(14)27)19(29)22(32)26-18(12(2)28)20(24)30/h6-7,9-10,12,18,28H,3-5,8H2,1-2H3,(H2,24,30)(H,25,31)(H,26,32)/t12-,18+/m1/s1
InChIKeyCNHGVDNXPRSAPL-XIKOKIGWSA-N
XLogP1.06
TPSA143.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide with MolForge

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Related Compounds

N-(4-fluoro-3-methylphenyl)-3-[2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 146450232
3-[2-[(3,3-difluoro-1-methylcyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 146535123
N-(3-chloro-4-fluorophenyl)-3-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 146449751
N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 157367819
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450309
N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155190852
N-(3-cyano-4-fluorophenyl)-2-methyl-3-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 154663322
N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155177178
N-(4-fluoro-3-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 53014524
ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
CID 146450377
3-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 139507448
N-(4-fluoro-3-methylphenyl)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoro-2-methyl-3-(methylamino)-3-oxopropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 163803732

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146450260) is 3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1cc(NC(=O)c2cc(C(=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)n3c2CCCC3)ccc1F.
What is the InChIKey of 3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is CNHGVDNXPRSAPL-XIKOKIGWSA-N. The full InChI is InChI=1S/C22H25FN4O5/c1-11-9-13(6-7-15(11)23)25-21(31)14-10-17(27-8-4-3-5-16(14)27)19(29)22(32)26-18(12(2)28)20(24)30/h6-7,9-10,12,18,28H,3-5,8H2,1-2H3,(H2,24,30)(H,25,31)(H,26,32)/t12-,18+/m1/s1.
What are the key properties of 3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146450260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).