methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate

C44H54F3N9O11 — CID 136614425

IUPACmethyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)NCCOC(C)(OCCNC(=O)OCc1ccccc1)C(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C44H54F3N9O11/c1-26(2)35(58)54-40-53-34-33(37(60)55-40)51-29(23-50-34)24-56(39(62)44(45,46)47)30-15-13-28(14-16-30)36(59)52-31(38(61)64-7)17-18-32(57)48-19-21-66-43(6,42(3,4)5)67-22-20-49-41(63)65-25-27-11-9-8-10-12-27/h8-16,23,26,31H,17-22,24-25H2,1-7H3,(H,48,57)(H,49,63)(H,52,59)(H2,50,53,54,55,58,60)/t31-,43?/m0/s1
InChIKeyMCOYMTFWRFMJBS-OAKQUNKWSA-N
MW941.96 g/mol
LogP4.29
Rot. Bonds21

About methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate

methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate (PubChem CID 136614425) has the molecular formula C44H54F3N9O11 and a molecular weight of 941.96 g/mol. Its IUPAC name is methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
PubChem CID136614425
Molecular FormulaC44H54F3N9O11
Molecular Weight941.96 g/mol
Exact Mass941.39
IUPAC Namemethyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)NCCOC(C)(OCCNC(=O)OCc1ccccc1)C(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C44H54F3N9O11/c1-26(2)35(58)54-40-53-34-33(37(60)55-40)51-29(23-50-34)24-56(39(62)44(45,46)47)30-15-13-28(14-16-30)36(59)52-31(38(61)64-7)17-18-32(57)48-19-21-66-43(6,42(3,4)5)67-22-20-49-41(63)65-25-27-11-9-8-10-12-27/h8-16,23,26,31H,17-22,24-25H2,1-7H3,(H,48,57)(H,49,63)(H,52,59)(H2,50,53,54,55,58,60)/t31-,43?/m0/s1
InChIKeyMCOYMTFWRFMJBS-OAKQUNKWSA-N
XLogP4.29
TPSA262.23 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.96
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate (CID 136614425) is methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate is COC(=O)[C@H](CCC(=O)NCCOC(C)(OCCNC(=O)OCc1ccccc1)C(C)(C)C)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?
The InChIKey is MCOYMTFWRFMJBS-OAKQUNKWSA-N. The full InChI is InChI=1S/C44H54F3N9O11/c1-26(2)35(58)54-40-53-34-33(37(60)55-40)51-29(23-50-34)24-56(39(62)44(45,46)47)30-15-13-28(14-16-30)36(59)52-31(38(61)64-7)17-18-32(57)48-19-21-66-43(6,42(3,4)5)67-22-20-49-41(63)65-25-27-11-9-8-10-12-27/h8-16,23,26,31H,17-22,24-25H2,1-7H3,(H,48,57)(H,49,63)(H,52,59)(H2,50,53,54,55,58,60)/t31-,43?/m0/s1.
What are the key properties of methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate?
methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate has a molecular weight of 941.96 g/mol, XLogP of 4.29, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[2-[3,3-dimethyl-2-[2-(phenylmethoxycarbonylamino)ethoxy]butan-2-yl]oxyethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 136614425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).