N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide

C26H31N3O5 — CID 54657079

IUPACN-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@H]1CO2
InChIInChI=1S/C26H31N3O5/c1-3-24(30)28-18-9-12-22-20(13-18)26(32)29(2)21-11-10-19(34-23(21)16-33-22)14-25(31)27-15-17-7-5-4-6-8-17/h4-9,12-13,19,21,23H,3,10-11,14-16H2,1-2H3,(H,27,31)(H,28,30)/t19-,21-,23-/m0/s1
InChIKeyDTLWBLCPERRRIN-RRPUWOKSSA-N
MW465.55 g/mol
LogP3.12
Rot. Bonds6

About N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide

N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide (PubChem CID 54657079) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide.

Molecular Properties

Compound NameN-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
PubChem CID54657079
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC NameN-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@H]1CO2
InChIInChI=1S/C26H31N3O5/c1-3-24(30)28-18-9-12-22-20(13-18)26(32)29(2)21-11-10-19(34-23(21)16-33-22)14-25(31)27-15-17-7-5-4-6-8-17/h4-9,12-13,19,21,23H,3,10-11,14-16H2,1-2H3,(H,27,31)(H,28,30)/t19-,21-,23-/m0/s1
InChIKeyDTLWBLCPERRRIN-RRPUWOKSSA-N
XLogP3.12
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide with MolForge

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Related Compounds

N-[(2R,4aS,12aS)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657085
2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[(2-phenylacetyl)amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-ethylacetamide
CID 54656471
N-[(2S,4aR,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54656877
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
2-[(2S,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-benzylacetamide
CID 54657353
N-[(2S,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54657388
N-[(2R,4aR,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54656060
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,4aR,12aS)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]benzamide
CID 54655356
N-[(2R,4aR,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]propanamide
CID 54656722
N-[(2S,4aR,12aS)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide
CID 54656720
N-[(2R,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]butanamide
CID 54657176

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
The IUPAC name of N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide (CID 54657079) is N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide.
What is the SMILES notation for N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
The canonical SMILES for N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide is CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCc3ccccc3)O[C@H]1CO2.
What is the InChIKey of N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
The InChIKey is DTLWBLCPERRRIN-RRPUWOKSSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-3-24(30)28-18-9-12-22-20(13-18)26(32)29(2)21-11-10-19(34-23(21)16-33-22)14-25(31)27-15-17-7-5-4-6-8-17/h4-9,12-13,19,21,23H,3,10-11,14-16H2,1-2H3,(H,27,31)(H,28,30)/t19-,21-,23-/m0/s1.
What are the key properties of N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide?
N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide has a molecular weight of 465.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aS,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide is sourced from PubChem (CID 54657079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).