tert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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

C48H62F6N10O10 — CID 59293620

IUPACtert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(NC(=O)CCCCN)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1
InChIInChI=1S/C48H62F6N10O10/c1-45(2,3)73-43(69)63-17-13-29(24-63)71-39-31(59-37(65)11-7-9-15-55)19-27(47(49,50)51)21-33(39)61-41(67)35-23-36(58-26-57-35)42(68)62-34-22-28(48(52,53)54)20-32(60-38(66)12-8-10-16-56)40(34)72-30-14-18-64(25-30)44(70)74-46(4,5)6/h19-23,26,29-30H,7-18,24-25,55-56H2,1-6H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t29-,30-/m1/s1
InChIKeySFRLIXQXPURTQO-LOYHVIPDSA-N
MW1053.07 g/mol
LogP7.93
Rot. Bonds18

About tert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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 59293620) has the molecular formula C48H62F6N10O10 and a molecular weight of 1053.07 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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 CID59293620
Molecular FormulaC48H62F6N10O10
Molecular Weight1053.07 g/mol
Exact Mass1052.46
IUPAC Nametert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(NC(=O)CCCCN)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1
InChIInChI=1S/C48H62F6N10O10/c1-45(2,3)73-43(69)63-17-13-29(24-63)71-39-31(59-37(65)11-7-9-15-55)19-27(47(49,50)51)21-33(39)61-41(67)35-23-36(58-26-57-35)42(68)62-34-22-28(48(52,53)54)20-32(60-38(66)12-8-10-16-56)40(34)72-30-14-18-64(25-30)44(70)74-46(4,5)6/h19-23,26,29-30H,7-18,24-25,55-56H2,1-6H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t29-,30-/m1/s1
InChIKeySFRLIXQXPURTQO-LOYHVIPDSA-N
XLogP7.93
TPSA271.76 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.07
LogP ≤ 57.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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 59293620) is tert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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 CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(NC(=O)CCCCN)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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 SFRLIXQXPURTQO-LOYHVIPDSA-N. The full InChI is InChI=1S/C48H62F6N10O10/c1-45(2,3)73-43(69)63-17-13-29(24-63)71-39-31(59-37(65)11-7-9-15-55)19-27(47(49,50)51)21-33(39)61-41(67)35-23-36(58-26-57-35)42(68)62-34-22-28(48(52,53)54)20-32(60-38(66)12-8-10-16-56)40(34)72-30-14-18-64(25-30)44(70)74-46(4,5)6/h19-23,26,29-30H,7-18,24-25,55-56H2,1-6H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t29-,30-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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 1053.07 g/mol, XLogP of 7.93, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-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 59293620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).