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]cyclopentyl]oxyethyl]carbamate

C42H50F3N9O9 — CID 137281527

IUPACbenzyl 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]cyclopentyl]oxyethyl]carbamate
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@H](C)CCC(=O)NCCOC4(OCCNC(=O)OCc5ccccc5)CCCC4)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C42H50F3N9O9/c1-26(2)35(56)52-39-51-34-33(37(58)53-39)50-30(23-48-34)24-54(38(59)42(43,44)45)31-14-12-29(13-15-31)36(57)49-27(3)11-16-32(55)46-19-21-62-41(17-7-8-18-41)63-22-20-47-40(60)61-25-28-9-5-4-6-10-28/h4-6,9-10,12-15,23,26-27H,7-8,11,16-22,24-25H2,1-3H3,(H,46,55)(H,47,60)(H,49,57)(H2,48,51,52,53,56,58)/t27-/m1/s1
InChIKeyRNSZETWYJDLJQP-HHHXNRCGSA-N
MW881.91 g/mol
LogP4.65
Rot. Bonds20

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]cyclopentyl]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]cyclopentyl]oxyethyl]carbamate (PubChem CID 137281527) has the molecular formula C42H50F3N9O9 and a molecular weight of 881.91 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]cyclopentyl]oxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl 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]cyclopentyl]oxyethyl]carbamate
PubChem CID137281527
Molecular FormulaC42H50F3N9O9
Molecular Weight881.91 g/mol
Exact Mass881.37
IUPAC Namebenzyl 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]cyclopentyl]oxyethyl]carbamate
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@H](C)CCC(=O)NCCOC4(OCCNC(=O)OCc5ccccc5)CCCC4)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C42H50F3N9O9/c1-26(2)35(56)52-39-51-34-33(37(58)53-39)50-30(23-48-34)24-54(38(59)42(43,44)45)31-14-12-29(13-15-31)36(57)49-27(3)11-16-32(55)46-19-21-62-41(17-7-8-18-41)63-22-20-47-40(60)61-25-28-9-5-4-6-10-28/h4-6,9-10,12-15,23,26-27H,7-8,11,16-22,24-25H2,1-3H3,(H,46,55)(H,47,60)(H,49,57)(H2,48,51,52,53,56,58)/t27-/m1/s1
InChIKeyRNSZETWYJDLJQP-HHHXNRCGSA-N
XLogP4.65
TPSA235.93 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.91
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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]cyclopentyl]oxyethyl]carbamate with MolForge

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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]cyclopentyl]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]cyclopentyl]oxyethyl]carbamate (CID 137281527) 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]cyclopentyl]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]cyclopentyl]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]cyclopentyl]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)CCCC4)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]cyclopentyl]oxyethyl]carbamate?
The InChIKey is RNSZETWYJDLJQP-HHHXNRCGSA-N. The full InChI is InChI=1S/C42H50F3N9O9/c1-26(2)35(56)52-39-51-34-33(37(58)53-39)50-30(23-48-34)24-54(38(59)42(43,44)45)31-14-12-29(13-15-31)36(57)49-27(3)11-16-32(55)46-19-21-62-41(17-7-8-18-41)63-22-20-47-40(60)61-25-28-9-5-4-6-10-28/h4-6,9-10,12-15,23,26-27H,7-8,11,16-22,24-25H2,1-3H3,(H,46,55)(H,47,60)(H,49,57)(H2,48,51,52,53,56,58)/t27-/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]cyclopentyl]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]cyclopentyl]oxyethyl]carbamate has a molecular weight of 881.91 g/mol, XLogP of 4.65, 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]cyclopentyl]oxyethyl]carbamate is sourced from PubChem (CID 137281527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).