benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate

C43H52F3N9O9 — CID 143878039

About benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate

benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate (PubChem CID 143878039) has the molecular formula C43H52F3N9O9 and a molecular weight of 895.94 g/mol. Its IUPAC name is benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate
• PubChem CID: 143878039
• Molecular Formula: C43H52F3N9O9
• Molecular Weight: 895.94 g/mol
• Exact Mass: 895.38
• IUPAC Name: benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate
• SMILES: CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@H](C)CCC(=O)NCCOC4(OCCNC(=O)OCc5ccccc5)CCCCC4)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C43H52F3N9O9/c1-27(2)36(57)53-40-52-35-34(38(59)54-40)51-31(24-49-35)25-55(39(60)43(44,45)46)32-15-13-30(14-16-32)37(58)50-28(3)12-17-33(56)47-20-22-63-42(18-8-5-9-19-42)64-23-21-48-41(61)62-26-29-10-6-4-7-11-29/h4,6-7,10-11,13-16,24,27-28H,5,8-9,12,17-23,25-26H2,1-3H3,(H,47,56)(H,48,61)(H,50,58)(H2,49,52,53,54,57,59)/t28-/m1/s1
• InChIKey: OORWMFSATGGMPD-MUUNZHRXSA-N
• XLogP: 5.04
• TPSA: 235.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.94
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate?

The IUPAC name of benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate (CID 143878039) is benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate?

The canonical SMILES for benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate is CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@H](C)CCC(=O)NCCOC4(OCCNC(=O)OCc5ccccc5)CCCCC4)cc3)nc2c(=O)[nH]1.

What is the InChIKey of benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate?

The InChIKey is OORWMFSATGGMPD-MUUNZHRXSA-N. The full InChI is InChI=1S/C43H52F3N9O9/c1-27(2)36(57)53-40-52-35-34(38(59)54-40)51-31(24-49-35)25-55(39(60)43(44,45)46)32-15-13-30(14-16-32)37(58)50-28(3)12-17-33(56)47-20-22-63-42(18-8-5-9-19-42)64-23-21-48-41(61)62-26-29-10-6-4-7-11-29/h4,6-7,10-11,13-16,24,27-28H,5,8-9,12,17-23,25-26H2,1-3H3,(H,47,56)(H,48,61)(H,50,58)(H2,49,52,53,54,57,59)/t28-/m1/s1.

What are the key properties of benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate?

benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate has a molecular weight of 895.94 g/mol, XLogP of 5.04, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate is sourced from PubChem (CID 143878039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).