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

C43H54F3N9O9 — CID 137281526

IUPACbenzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@H](C)CCC(=O)NCCOC(C)(OCCNC(=O)OCc4ccccc4)C(C)(C)C)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C43H54F3N9O9/c1-26(2)35(57)53-39-52-34-33(37(59)54-39)51-30(23-49-34)24-55(38(60)43(44,45)46)31-16-14-29(15-17-31)36(58)50-27(3)13-18-32(56)47-19-21-63-42(7,41(4,5)6)64-22-20-48-40(61)62-25-28-11-9-8-10-12-28/h8-12,14-17,23,26-27H,13,18-22,24-25H2,1-7H3,(H,47,56)(H,48,61)(H,50,58)(H2,49,52,53,54,57,59)/t27-,42?/m1/s1
InChIKeyWKSRAGAVSVBBQO-IJEDNORESA-N
MW897.95 g/mol
LogP5.14
Rot. Bonds20

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

benzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate (PubChem CID 137281526) has the molecular formula C43H54F3N9O9 and a molecular weight of 897.95 g/mol. Its IUPAC name is benzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate
PubChem CID137281526
Molecular FormulaC43H54F3N9O9
Molecular Weight897.95 g/mol
Exact Mass897.40
IUPAC Namebenzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@H](C)CCC(=O)NCCOC(C)(OCCNC(=O)OCc4ccccc4)C(C)(C)C)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C43H54F3N9O9/c1-26(2)35(57)53-39-52-34-33(37(59)54-39)51-30(23-49-34)24-55(38(60)43(44,45)46)31-16-14-29(15-17-31)36(58)50-27(3)13-18-32(56)47-19-21-63-42(7,41(4,5)6)64-22-20-48-40(61)62-25-28-11-9-8-10-12-28/h8-12,14-17,23,26-27H,13,18-22,24-25H2,1-7H3,(H,47,56)(H,48,61)(H,50,58)(H2,49,52,53,54,57,59)/t27-,42?/m1/s1
InChIKeyWKSRAGAVSVBBQO-IJEDNORESA-N
XLogP5.14
TPSA235.93 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.95
LogP ≤ 55.14
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-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate?
The IUPAC name of benzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate (CID 137281526) is benzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate?
The canonical SMILES for benzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate is CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@H](C)CCC(=O)NCCOC(C)(OCCNC(=O)OCc4ccccc4)C(C)(C)C)cc3)nc2c(=O)[nH]1.
What is the InChIKey of benzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate?
The InChIKey is WKSRAGAVSVBBQO-IJEDNORESA-N. The full InChI is InChI=1S/C43H54F3N9O9/c1-26(2)35(57)53-39-52-34-33(37(59)54-39)51-30(23-49-34)24-55(38(60)43(44,45)46)31-16-14-29(15-17-31)36(58)50-27(3)13-18-32(56)47-19-21-63-42(7,41(4,5)6)64-22-20-48-40(61)62-25-28-11-9-8-10-12-28/h8-12,14-17,23,26-27H,13,18-22,24-25H2,1-7H3,(H,47,56)(H,48,61)(H,50,58)(H2,49,52,53,54,57,59)/t27-,42?/m1/s1.
What are the key properties of benzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate?
benzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate has a molecular weight of 897.95 g/mol, XLogP of 5.14, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3,3-dimethyl-2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]butan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 137281526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).