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

C35H39F3N6O6 — CID 121428917

About 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

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 (PubChem CID 121428917) has the molecular formula C35H39F3N6O6 and a molecular weight of 696.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121428917
• Molecular Formula: C35H39F3N6O6
• Molecular Weight: 696.73 g/mol
• Exact Mass: 696.29
• IUPAC Name: 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
• SMILES: C#CCCCNC(=O)[C@H](CCC1(C)N=N1)NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1
• InChI: InChI=1S/C35H39F3N6O6/c1-4-5-6-17-39-32(47)26(15-16-34(2)42-43-34)41-30(45)19-24-12-13-27-29(50-24)20-49-28-14-11-23(18-25(28)33(48)44(27)3)40-31(46)21-7-9-22(10-8-21)35(36,37)38/h1,7-11,14,18,24,26-27,29H,5-6,12-13,15-17,19-20H2,2-3H3,(H,39,47)(H,40,46)(H,41,45)/t24-,26-,27-,29-/m0/s1
• InChIKey: TZMSFASFBQSAGI-CXXWFMJBSA-N
• XLogP: 4.70
• TPSA: 150.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.73
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#CCCCNC(=O)[C@H](CCC1(C)N=N1)NC(=O)C[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 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?

The InChIKey is TZMSFASFBQSAGI-CXXWFMJBSA-N. The full InChI is InChI=1S/C35H39F3N6O6/c1-4-5-6-17-39-32(47)26(15-16-34(2)42-43-34)41-30(45)19-24-12-13-27-29(50-24)20-49-28-14-11-23(18-25(28)33(48)44(27)3)40-31(46)21-7-9-22(10-8-21)35(36,37)38/h1,7-11,14,18,24,26-27,29H,5-6,12-13,15-17,19-20H2,2-3H3,(H,39,47)(H,40,46)(H,41,45)/t24-,26-,27-,29-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 696.73 g/mol, XLogP of 4.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 121428917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).