N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide

C29H39N3O6S — CID 54618775

IUPACN-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O
InChIInChI=1S/C29H39N3O6S/c1-22-18-32(23(2)21-33)39(35,36)28-12-11-25(10-9-24-7-5-4-6-8-24)17-26(28)38-27(22)19-30(3)29(34)20-31-13-15-37-16-14-31/h4-12,17,22-23,27,33H,13-16,18-21H2,1-3H3/b10-9+/t22-,23+,27+/m0/s1
InChIKeyBANHLTBDTXCVOB-FXTDCYOPSA-N
MW557.71 g/mol
LogP2.42
Rot. Bonds8

About N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide

N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide (PubChem CID 54618775) has the molecular formula C29H39N3O6S and a molecular weight of 557.71 g/mol. Its IUPAC name is N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
PubChem CID54618775
Molecular FormulaC29H39N3O6S
Molecular Weight557.71 g/mol
Exact Mass557.26
IUPAC NameN-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O
InChIInChI=1S/C29H39N3O6S/c1-22-18-32(23(2)21-33)39(35,36)28-12-11-25(10-9-24-7-5-4-6-8-24)17-26(28)38-27(22)19-30(3)29(34)20-31-13-15-37-16-14-31/h4-12,17,22-23,27,33H,13-16,18-21H2,1-3H3/b10-9+/t22-,23+,27+/m0/s1
InChIKeyBANHLTBDTXCVOB-FXTDCYOPSA-N
XLogP2.42
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
The IUPAC name of N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide (CID 54618775) is N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CN2CCOCC2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O.
What is the InChIKey of N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
The InChIKey is BANHLTBDTXCVOB-FXTDCYOPSA-N. The full InChI is InChI=1S/C29H39N3O6S/c1-22-18-32(23(2)21-33)39(35,36)28-12-11-25(10-9-24-7-5-4-6-8-24)17-26(28)38-27(22)19-30(3)29(34)20-31-13-15-37-16-14-31/h4-12,17,22-23,27,33H,13-16,18-21H2,1-3H3/b10-9+/t22-,23+,27+/m0/s1.
What are the key properties of N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide?
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide has a molecular weight of 557.71 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-morpholin-4-ylacetamide is sourced from PubChem (CID 54618775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).