4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

C32H38N4O6 — CID 46903445

IUPAC4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C1=O
InChIInChI=1S/C32H38N4O6/c1-20-16-36(21(2)19-37)31(39)27-14-26(23-10-12-24(13-11-23)30(38)34(3)4)15-33-29(27)42-28(20)18-35(5)17-22-6-8-25(9-7-22)32(40)41/h6-15,20-21,28,37H,16-19H2,1-5H3,(H,40,41)/t20-,21+,28+/m0/s1
InChIKeyFXXNMSSMGFRKAD-BALWLHIASA-N
MW574.68 g/mol
LogP3.50
Rot. Bonds9

About 4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 46903445) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is 4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
PubChem CID46903445
Molecular FormulaC32H38N4O6
Molecular Weight574.68 g/mol
Exact Mass574.28
IUPAC Name4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C1=O
InChIInChI=1S/C32H38N4O6/c1-20-16-36(21(2)19-37)31(39)27-14-26(23-10-12-24(13-11-23)30(38)34(3)4)15-33-29(27)42-28(20)18-35(5)17-22-6-8-25(9-7-22)32(40)41/h6-15,20-21,28,37H,16-19H2,1-5H3,(H,40,41)/t20-,21+,28+/m0/s1
InChIKeyFXXNMSSMGFRKAD-BALWLHIASA-N
XLogP3.50
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid (CID 46903445) is 4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C1=O.
What is the InChIKey of 4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
The InChIKey is FXXNMSSMGFRKAD-BALWLHIASA-N. The full InChI is InChI=1S/C32H38N4O6/c1-20-16-36(21(2)19-37)31(39)27-14-26(23-10-12-24(13-11-23)30(38)34(3)4)15-33-29(27)42-28(20)18-35(5)17-22-6-8-25(9-7-22)32(40)41/h6-15,20-21,28,37H,16-19H2,1-5H3,(H,40,41)/t20-,21+,28+/m0/s1.
What are the key properties of 4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid?
4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 574.68 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,3S)-8-[4-(dimethylcarbamoyl)phenyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 46903445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).