tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide

C57H60F2N8O12 — CID 162100106

IUPACtert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide
SMILESCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NC(=O)c2ccncc2)cc1.COc1ccc(O)c(C(O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C32H35FN4O7.C25H25FN4O5/c1-6-43-24-11-12-25(42-5)27(33)26(24)28(38)19-7-9-20(10-8-19)29(39)35-22-17-37(31(41)44-32(2,3)4)18-23(22)36-30(40)21-13-15-34-16-14-21;1-35-20-7-6-19(31)21(22(20)26)23(32)14-2-4-15(5-3-14)24(33)29-17-12-28-13-18(17)30-25(34)16-8-10-27-11-9-16/h7-16,22-23H,6,17-18H2,1-5H3,(H,35,39)(H,36,40);2-11,17-18,23,28,31-32H,12-13H2,1H3,(H,29,33)(H,30,34)/t22-,23-;17-,18-,23?/m11/s1
InChIKeyZETNRRMPIMVERG-SFYWNETISA-N
MW1087.15 g/mol
LogP5.52
Rot. Bonds16

About tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide

tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide (PubChem CID 162100106) has the molecular formula C57H60F2N8O12 and a molecular weight of 1087.15 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide
PubChem CID162100106
Molecular FormulaC57H60F2N8O12
Molecular Weight1087.15 g/mol
Exact Mass1086.43
IUPAC Nametert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide
SMILESCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NC(=O)c2ccncc2)cc1.COc1ccc(O)c(C(O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C32H35FN4O7.C25H25FN4O5/c1-6-43-24-11-12-25(42-5)27(33)26(24)28(38)19-7-9-20(10-8-19)29(39)35-22-17-37(31(41)44-32(2,3)4)18-23(22)36-30(40)21-13-15-34-16-14-21;1-35-20-7-6-19(31)21(22(20)26)23(32)14-2-4-15(5-3-14)24(33)29-17-12-28-13-18(17)30-25(34)16-8-10-27-11-9-16/h7-16,22-23H,6,17-18H2,1-5H3,(H,35,39)(H,36,40);2-11,17-18,23,28,31-32H,12-13H2,1H3,(H,29,33)(H,30,34)/t22-,23-;17-,18-,23?/m11/s1
InChIKeyZETNRRMPIMVERG-SFYWNETISA-N
XLogP5.52
TPSA268.97 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.15
LogP ≤ 55.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide?
The IUPAC name of tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide (CID 162100106) is tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide is CCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2NC(=O)c2ccncc2)cc1.COc1ccc(O)c(C(O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.
What is the InChIKey of tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide?
The InChIKey is ZETNRRMPIMVERG-SFYWNETISA-N. The full InChI is InChI=1S/C32H35FN4O7.C25H25FN4O5/c1-6-43-24-11-12-25(42-5)27(33)26(24)28(38)19-7-9-20(10-8-19)29(39)35-22-17-37(31(41)44-32(2,3)4)18-23(22)36-30(40)21-13-15-34-16-14-21;1-35-20-7-6-19(31)21(22(20)26)23(32)14-2-4-15(5-3-14)24(33)29-17-12-28-13-18(17)30-25(34)16-8-10-27-11-9-16/h7-16,22-23H,6,17-18H2,1-5H3,(H,35,39)(H,36,40);2-11,17-18,23,28,31-32H,12-13H2,1H3,(H,29,33)(H,30,34)/t22-,23-;17-,18-,23?/m11/s1.
What are the key properties of tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide?
tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide has a molecular weight of 1087.15 g/mol, XLogP of 5.52, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]-4-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-hydroxymethyl]benzoyl]amino]pyrrolidin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 162100106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).