2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide

C29H32N4O5S — CID 134830292

IUPAC2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccs4)cc3C(=O)N2C)O1)c1ccccc1
InChIInChI=1S/C29H32N4O5S/c1-18(19-7-4-3-5-8-19)30-26(34)16-21-11-12-23-25(38-21)17-37-24-13-10-20(15-22(24)28(35)33(23)2)31-29(36)32-27-9-6-14-39-27/h3-10,13-15,18,21,23,25H,11-12,16-17H2,1-2H3,(H,30,34)(H2,31,32,36)/t18-,21+,23-,25+/m0/s1
InChIKeyLVODFZPCSQAGCT-RPRUZRNSSA-N
MW548.67 g/mol
LogP5.04
Rot. Bonds6

About 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide

2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 134830292) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID134830292
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccs4)cc3C(=O)N2C)O1)c1ccccc1
InChIInChI=1S/C29H32N4O5S/c1-18(19-7-4-3-5-8-19)30-26(34)16-21-11-12-23-25(38-21)17-37-24-13-10-20(15-22(24)28(35)33(23)2)31-29(36)32-27-9-6-14-39-27/h3-10,13-15,18,21,23,25H,11-12,16-17H2,1-2H3,(H,30,34)(H2,31,32,36)/t18-,21+,23-,25+/m0/s1
InChIKeyLVODFZPCSQAGCT-RPRUZRNSSA-N
XLogP5.04
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide with MolForge

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Related Compounds

N-[(2S,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54656485
N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide
CID 54654833
N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 54655263
2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54655644
2-[(2R,4aR,12aS)-5-methyl-6-oxo-8-(thiophene-2-carbonylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655132
N-[(2R,4aR,12aR)-2-(2-anilino-2-oxoethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
CID 54656623
2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54656960
2-[(2R,4aS,12aR)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-phenylacetamide
CID 54656975
2-[(2S,4aS,12aS)-8-(ethylcarbamoylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-phenylacetamide
CID 54656980
2-[(2R,4aS,12aS)-5-methyl-8-[(2-methylphenyl)carbamoylamino]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656138
N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54655307
2-[(2R,4aS,12aR)-5-methyl-6-oxo-8-(phenylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
CID 54656611

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 134830292) is 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccs4)cc3C(=O)N2C)O1)c1ccccc1.
What is the InChIKey of 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is LVODFZPCSQAGCT-RPRUZRNSSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-18(19-7-4-3-5-8-19)30-26(34)16-21-11-12-23-25(38-21)17-37-24-13-10-20(15-22(24)28(35)33(23)2)31-29(36)32-27-9-6-14-39-27/h3-10,13-15,18,21,23,25H,11-12,16-17H2,1-2H3,(H,30,34)(H2,31,32,36)/t18-,21+,23-,25+/m0/s1.
What are the key properties of 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide?
2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 548.67 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,12aS)-5-methyl-6-oxo-8-(thiophen-2-ylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 134830292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).