4-[[[(2R,3S)-8-(cyclohexen-1-yl)-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

C29H37N3O5 — CID 54619044

IUPAC4-[[[(2R,3S)-8-(cyclohexen-1-yl)-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(C3=CCCCC3)cc2C1=O
InChIInChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20+,26-/m0/s1
InChIKeyPFCOQLZGWKMRNP-UNVFRBQDSA-N
MW507.63 g/mol
LogP4.09
Rot. Bonds8

About 4-[[[(2R,3S)-8-(cyclohexen-1-yl)-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-[[[(2R,3S)-8-(cyclohexen-1-yl)-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 54619044) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-[[[(2R,3S)-8-(cyclohexen-1-yl)-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-[[[(2R,3S)-8-(cyclohexen-1-yl)-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 CID54619044
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name4-[[[(2R,3S)-8-(cyclohexen-1-yl)-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(C3=CCCCC3)cc2C1=O
InChIInChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20+,26-/m0/s1
InChIKeyPFCOQLZGWKMRNP-UNVFRBQDSA-N
XLogP4.09
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[(2R,3S)-8-(cyclohexen-1-yl)-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-[[[(2R,3S)-8-(cyclohexen-1-yl)-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-[[[(2R,3S)-8-(cyclohexen-1-yl)-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 54619044) is 4-[[[(2R,3S)-8-(cyclohexen-1-yl)-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-[[[(2R,3S)-8-(cyclohexen-1-yl)-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-[[[(2R,3S)-8-(cyclohexen-1-yl)-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(C3=CCCCC3)cc2C1=O.
What is the InChIKey of 4-[[[(2R,3S)-8-(cyclohexen-1-yl)-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 PFCOQLZGWKMRNP-UNVFRBQDSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-19-15-32(20(2)18-33)28(34)25-13-24(22-7-5-4-6-8-22)14-30-27(25)37-26(19)17-31(3)16-21-9-11-23(12-10-21)29(35)36/h7,9-14,19-20,26,33H,4-6,8,15-18H2,1-3H3,(H,35,36)/t19-,20+,26-/m0/s1.
What are the key properties of 4-[[[(2R,3S)-8-(cyclohexen-1-yl)-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-[[[(2R,3S)-8-(cyclohexen-1-yl)-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 507.63 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3S)-8-(cyclohexen-1-yl)-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 54619044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).