benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate

C40H48F3N9O9 — CID 137141007

IUPACbenzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@H](C)CCC(=O)NCCOC(C)(C)OCCNC(=O)OCc4ccccc4)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C40H48F3N9O9/c1-24(2)33(54)50-37-49-32-31(35(56)51-37)48-28(21-46-32)22-52(36(57)40(41,42)43)29-14-12-27(13-15-29)34(55)47-25(3)11-16-30(53)44-17-19-60-39(4,5)61-20-18-45-38(58)59-23-26-9-7-6-8-10-26/h6-10,12-15,21,24-25H,11,16-20,22-23H2,1-5H3,(H,44,53)(H,45,58)(H,47,55)(H2,46,49,50,51,54,56)/t25-/m1/s1
InChIKeyLVHMQXMNQVGITN-RUZDIDTESA-N
MW855.87 g/mol
LogP4.11
Rot. Bonds20

About benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate

benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate (PubChem CID 137141007) has the molecular formula C40H48F3N9O9 and a molecular weight of 855.87 g/mol. Its IUPAC name is benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate
PubChem CID137141007
Molecular FormulaC40H48F3N9O9
Molecular Weight855.87 g/mol
Exact Mass855.35
IUPAC Namebenzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate
SMILESCC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@H](C)CCC(=O)NCCOC(C)(C)OCCNC(=O)OCc4ccccc4)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C40H48F3N9O9/c1-24(2)33(54)50-37-49-32-31(35(56)51-37)48-28(21-46-32)22-52(36(57)40(41,42)43)29-14-12-27(13-15-29)34(55)47-25(3)11-16-30(53)44-17-19-60-39(4,5)61-20-18-45-38(58)59-23-26-9-7-6-8-10-26/h6-10,12-15,21,24-25H,11,16-20,22-23H2,1-5H3,(H,44,53)(H,45,58)(H,47,55)(H2,46,49,50,51,54,56)/t25-/m1/s1
InChIKeyLVHMQXMNQVGITN-RUZDIDTESA-N
XLogP4.11
TPSA235.93 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.87
LogP ≤ 54.11
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-[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]propan-2-yloxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate (CID 137141007) is benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[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]propan-2-yloxy]ethyl]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)(C)OCCNC(=O)OCc4ccccc4)cc3)nc2c(=O)[nH]1.
What is the InChIKey of benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate?
The InChIKey is LVHMQXMNQVGITN-RUZDIDTESA-N. The full InChI is InChI=1S/C40H48F3N9O9/c1-24(2)33(54)50-37-49-32-31(35(56)51-37)48-28(21-46-32)22-52(36(57)40(41,42)43)29-14-12-27(13-15-29)34(55)47-25(3)11-16-30(53)44-17-19-60-39(4,5)61-20-18-45-38(58)59-23-26-9-7-6-8-10-26/h6-10,12-15,21,24-25H,11,16-20,22-23H2,1-5H3,(H,44,53)(H,45,58)(H,47,55)(H2,46,49,50,51,54,56)/t25-/m1/s1.
What are the key properties of benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate?
benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate has a molecular weight of 855.87 g/mol, XLogP of 4.11, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[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]propan-2-yloxy]ethyl]carbamate is sourced from PubChem (CID 137141007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).