tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate

C49H67F3N18O10 — CID 166694360

IUPACtert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
SMILESCn1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)NCCCN(CCCNC(=O)OC(C)(C)C)CC(F)(F)F)n1
InChIInChI=1S/C49H67F3N18O10/c1-48(2,3)80-47(79)58-15-10-21-70(29-49(50,51)52)20-9-14-53-36(71)11-16-57-44(76)40-63-34(27-68(40)7)61-37(72)12-17-56-43(75)33-24-31(26-67(33)6)60-46(78)41-64-35(28-69(41)8)62-38(73)13-18-55-42(74)32-23-30(25-66(32)5)59-45(77)39-54-19-22-65(39)4/h19,22-28H,9-18,20-21,29H2,1-8H3,(H,53,71)(H,55,74)(H,56,75)(H,57,76)(H,58,79)(H,59,77)(H,60,78)(H,61,72)(H,62,73)
InChIKeyYEWRFOICUXSASS-UHFFFAOYSA-N
MW1125.18 g/mol
LogP1.99
Rot. Bonds27

About tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate

tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate (PubChem CID 166694360) has the molecular formula C49H67F3N18O10 and a molecular weight of 1125.18 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
PubChem CID166694360
Molecular FormulaC49H67F3N18O10
Molecular Weight1125.18 g/mol
Exact Mass1124.52
IUPAC Nametert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
SMILESCn1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)NCCCN(CCCNC(=O)OC(C)(C)C)CC(F)(F)F)n1
InChIInChI=1S/C49H67F3N18O10/c1-48(2,3)80-47(79)58-15-10-21-70(29-49(50,51)52)20-9-14-53-36(71)11-16-57-44(76)40-63-34(27-68(40)7)61-37(72)12-17-56-43(75)33-24-31(26-67(33)6)60-46(78)41-64-35(28-69(41)8)62-38(73)13-18-55-42(74)32-23-30(25-66(32)5)59-45(77)39-54-19-22-65(39)4/h19,22-28H,9-18,20-21,29H2,1-8H3,(H,53,71)(H,55,74)(H,56,75)(H,57,76)(H,58,79)(H,59,77)(H,60,78)(H,61,72)(H,62,73)
InChIKeyYEWRFOICUXSASS-UHFFFAOYSA-N
XLogP1.99
TPSA337.69 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.18
LogP ≤ 51.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate (CID 166694360) is tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate is Cn1cc(NC(=O)c2nc(NC(=O)CCNC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)NCCCN(CCCNC(=O)OC(C)(C)C)CC(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
The InChIKey is YEWRFOICUXSASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67F3N18O10/c1-48(2,3)80-47(79)58-15-10-21-70(29-49(50,51)52)20-9-14-53-36(71)11-16-57-44(76)40-63-34(27-68(40)7)61-37(72)12-17-56-43(75)33-24-31(26-67(33)6)60-46(78)41-64-35(28-69(41)8)62-38(73)13-18-55-42(74)32-23-30(25-66(32)5)59-45(77)39-54-19-22-65(39)4/h19,22-28H,9-18,20-21,29H2,1-8H3,(H,53,71)(H,55,74)(H,56,75)(H,57,76)(H,58,79)(H,59,77)(H,60,78)(H,61,72)(H,62,73).
What are the key properties of tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate has a molecular weight of 1125.18 g/mol, XLogP of 1.99, 27 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate is sourced from PubChem (CID 166694360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).