2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate

C28H32F3N3O6 — CID 121428892

IUPAC2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate
SMILESCC(C)COC(=O)NC[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1
InChIInChI=1S/C28H32F3N3O6/c1-16(2)14-39-27(37)32-13-20-9-10-22-24(40-20)15-38-23-11-8-19(12-21(23)26(36)34(22)3)33-25(35)17-4-6-18(7-5-17)28(29,30)31/h4-8,11-12,16,20,22,24H,9-10,13-15H2,1-3H3,(H,32,37)(H,33,35)/t20-,22-,24-/m0/s1
InChIKeyZRYMHVKRIKOQJV-SSPYTLHUSA-N
MW563.57 g/mol
LogP4.72
Rot. Bonds6

About 2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate

2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate (PubChem CID 121428892) has the molecular formula C28H32F3N3O6 and a molecular weight of 563.57 g/mol. Its IUPAC name is 2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate
PubChem CID121428892
Molecular FormulaC28H32F3N3O6
Molecular Weight563.57 g/mol
Exact Mass563.22
IUPAC Name2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate
SMILESCC(C)COC(=O)NC[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1
InChIInChI=1S/C28H32F3N3O6/c1-16(2)14-39-27(37)32-13-20-9-10-22-24(40-20)15-38-23-11-8-19(12-21(23)26(36)34(22)3)33-25(35)17-4-6-18(7-5-17)28(29,30)31/h4-8,11-12,16,20,22,24H,9-10,13-15H2,1-3H3,(H,32,37)(H,33,35)/t20-,22-,24-/m0/s1
InChIKeyZRYMHVKRIKOQJV-SSPYTLHUSA-N
XLogP4.72
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate with MolForge

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Related Compounds

N-[(2S,4aS,12aR)-2-(benzamidomethyl)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
CID 121428930
methyl 2-[(2S,4aS,12aS)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54654654
N-[(2R,4aS,12aS)-2-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
CID 155515629
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]-4-fluorobenzamide
CID 54657452
2-[(2S,4aS,12aS)-8-[(4-fluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54656363
N-[(2S,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide
CID 54656551
N-[(2R,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]benzamide
CID 54656561
N-[(2S,4aS,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]-3-(trifluoromethyl)benzamide
CID 54657297
2-[(2S,4aR,12aS)-8-[(4-chlorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
CID 54654044
N-[(2S,4aS,12aR)-5-methyl-2-[2-[[(2S)-4-(3-methyldiazirin-3-yl)-1-oxo-1-(pent-4-ynylamino)butan-2-yl]amino]-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-(trifluoromethyl)benzamide
CID 121428917
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
methyl 2-[(2R,4aR,12aR)-8-[(3,4-difluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54655363

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate?
The IUPAC name of 2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate (CID 121428892) is 2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate is CC(C)COC(=O)NC[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1.
What is the InChIKey of 2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate?
The InChIKey is ZRYMHVKRIKOQJV-SSPYTLHUSA-N. The full InChI is InChI=1S/C28H32F3N3O6/c1-16(2)14-39-27(37)32-13-20-9-10-22-24(40-20)15-38-23-11-8-19(12-21(23)26(36)34(22)3)33-25(35)17-4-6-18(7-5-17)28(29,30)31/h4-8,11-12,16,20,22,24H,9-10,13-15H2,1-3H3,(H,32,37)(H,33,35)/t20-,22-,24-/m0/s1.
What are the key properties of 2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate?
2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate has a molecular weight of 563.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[[(2S,4aS,12aR)-5-methyl-6-oxo-8-[[4-(trifluoromethyl)benzoyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]methyl]carbamate is sourced from PubChem (CID 121428892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).