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

C30H37N3O6 — CID 54654833

IUPACN-[(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
SMILESC[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1
InChIInChI=1S/C30H37N3O6/c1-19(20-6-4-3-5-7-20)31-28(34)17-23-9-10-25-27(39-23)18-38-26-11-8-22(16-24(26)30(36)33(25)2)32-29(35)21-12-14-37-15-13-21/h3-8,11,16,19,21,23,25,27H,9-10,12-15,17-18H2,1-2H3,(H,31,34)(H,32,35)/t19-,23+,25+,27+/m1/s1
InChIKeyWAYURCNVSZNHRI-NJWBEKTDSA-N
MW535.64 g/mol
LogP3.70
Rot. Bonds6

About 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

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 (PubChem CID 54654833) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID54654833
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC NameN-[(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
SMILESC[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1
InChIInChI=1S/C30H37N3O6/c1-19(20-6-4-3-5-7-20)31-28(34)17-23-9-10-25-27(39-23)18-38-26-11-8-22(16-24(26)30(36)33(25)2)32-29(35)21-12-14-37-15-13-21/h3-8,11,16,19,21,23,25,27H,9-10,12-15,17-18H2,1-2H3,(H,31,34)(H,32,35)/t19-,23+,25+,27+/m1/s1
InChIKeyWAYURCNVSZNHRI-NJWBEKTDSA-N
XLogP3.70
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 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
2-[(2R,4aS,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656845
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
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
N-[(2R,4aS,12aS)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]oxane-4-carboxamide
CID 54657029
methyl 2-[(2R,4aR,12aR)-5-methyl-8-(oxane-4-carbonylamino)-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654941
2-[(2S,4aS,12aR)-8-(cyclopentanecarbonylamino)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655018
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
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
N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide
CID 54655146
N-[(2R,4aS,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide
CID 54657421
2-[(2S,4aR,12aS)-5-methyl-6-oxo-8-(propanoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54655024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is WAYURCNVSZNHRI-NJWBEKTDSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-19(20-6-4-3-5-7-20)31-28(34)17-23-9-10-25-27(39-23)18-38-26-11-8-22(16-24(26)30(36)33(25)2)32-29(35)21-12-14-37-15-13-21/h3-8,11,16,19,21,23,25,27H,9-10,12-15,17-18H2,1-2H3,(H,31,34)(H,32,35)/t19-,23+,25+,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 535.64 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54654833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).