tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C54H74F6N14O10 — CID 59293625

IUPACtert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESC/N=C(\NC)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN/C(=N/C)NC)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C54H74F6N14O10/c1-51(2,3)83-49(79)73-21-17-33(28-73)81-43-35(69-41(75)15-11-13-19-65-47(61-7)62-8)23-31(53(55,56)57)25-37(43)71-45(77)39-27-40(68-30-67-39)46(78)72-38-26-32(54(58,59)60)24-36(70-42(76)16-12-14-20-66-48(63-9)64-10)44(38)82-34-18-22-74(29-34)50(80)84-52(4,5)6/h23-27,30,33-34H,11-22,28-29H2,1-10H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H2,61,62,65)(H2,63,64,66)/t33-,34-/m1/s1
InChIKeyVPLFTHMQWDDFFN-KKLWWLSJSA-N
MW1193.26 g/mol
LogP7.60
Rot. Bonds20

About tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 59293625) has the molecular formula C54H74F6N14O10 and a molecular weight of 1193.26 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID59293625
Molecular FormulaC54H74F6N14O10
Molecular Weight1193.26 g/mol
Exact Mass1192.56
IUPAC Nametert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESC/N=C(\NC)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN/C(=N/C)NC)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C54H74F6N14O10/c1-51(2,3)83-49(79)73-21-17-33(28-73)81-43-35(69-41(75)15-11-13-19-65-47(61-7)62-8)23-31(53(55,56)57)25-37(43)71-45(77)39-27-40(68-30-67-39)46(78)72-38-26-32(54(58,59)60)24-36(70-42(76)16-12-14-20-66-48(63-9)64-10)44(38)82-34-18-22-74(29-34)50(80)84-52(4,5)6/h23-27,30,33-34H,11-22,28-29H2,1-10H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H2,61,62,65)(H2,63,64,66)/t33-,34-/m1/s1
InChIKeyVPLFTHMQWDDFFN-KKLWWLSJSA-N
XLogP7.60
TPSA292.56 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001193.26
LogP ≤ 57.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 59293625) is tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is C/N=C(\NC)NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN/C(=N/C)NC)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is VPLFTHMQWDDFFN-KKLWWLSJSA-N. The full InChI is InChI=1S/C54H74F6N14O10/c1-51(2,3)83-49(79)73-21-17-33(28-73)81-43-35(69-41(75)15-11-13-19-65-47(61-7)62-8)23-31(53(55,56)57)25-37(43)71-45(77)39-27-40(68-30-67-39)46(78)72-38-26-32(54(58,59)60)24-36(70-42(76)16-12-14-20-66-48(63-9)64-10)44(38)82-34-18-22-74(29-34)50(80)84-52(4,5)6/h23-27,30,33-34H,11-22,28-29H2,1-10H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)(H2,61,62,65)(H2,63,64,66)/t33-,34-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1193.26 g/mol, XLogP of 7.60, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-6-[[6-[[3-[5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59293625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).