tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide

C96H104F9N13O19 — CID 159370065

IUPACtert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(OC(F)(F)F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(OC(F)(F)F)cc5)C4)[C@@H]3C(N)=O)ccn2)cc1.Cc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc(OC(F)(F)F)cc4)C3)[C@@H]2C(N)=O)ccn1
InChIInChI=1S/C36H40F3N5O7.C36H39F3N4O8.C24H25F3N4O4/c1-35(2,3)51-34(48)43(20-22-7-11-26(49-4)12-8-22)29-19-23(15-16-41-29)18-28-30(31(40)45)44(32(28)46)33(47)42-17-5-6-25(21-42)24-9-13-27(14-10-24)50-36(37,38)39;1-35(2,3)51-34(48)42(20-22-7-11-26(49-4)12-8-22)29-19-23(15-16-40-29)18-28-30(32(45)46)43(31(28)44)33(47)41-17-5-6-25(21-41)24-9-13-27(14-10-24)50-36(37,38)39;1-14-11-15(8-9-29-14)12-19-20(21(28)32)31(22(19)33)23(34)30-10-2-3-17(13-30)16-4-6-18(7-5-16)35-24(25,26)27/h7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H2,40,45);7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,45,46);4-9,11,17,19-20H,2-3,10,12-13H2,1H3,(H2,28,32)/t2*25?,28-,30+;17?,19-,20+/m111/s1
InChIKeyLJPXFULSDKMPHG-RWOOKRBBSA-N
MW1914.94 g/mol
LogP15.31
Rot. Bonds23

About tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide

tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide (PubChem CID 159370065) has the molecular formula C96H104F9N13O19 and a molecular weight of 1914.94 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide
PubChem CID159370065
Molecular FormulaC96H104F9N13O19
Molecular Weight1914.94 g/mol
Exact Mass1913.74
IUPAC Nametert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(OC(F)(F)F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(OC(F)(F)F)cc5)C4)[C@@H]3C(N)=O)ccn2)cc1.Cc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc(OC(F)(F)F)cc4)C3)[C@@H]2C(N)=O)ccn1
InChIInChI=1S/C36H40F3N5O7.C36H39F3N4O8.C24H25F3N4O4/c1-35(2,3)51-34(48)43(20-22-7-11-26(49-4)12-8-22)29-19-23(15-16-41-29)18-28-30(31(40)45)44(32(28)46)33(47)42-17-5-6-25(21-42)24-9-13-27(14-10-24)50-36(37,38)39;1-35(2,3)51-34(48)42(20-22-7-11-26(49-4)12-8-22)29-19-23(15-16-40-29)18-28-30(32(45)46)43(31(28)44)33(47)41-17-5-6-25(21-41)24-9-13-27(14-10-24)50-36(37,38)39;1-14-11-15(8-9-29-14)12-19-20(21(28)32)31(22(19)33)23(34)30-10-2-3-17(13-30)16-4-6-18(7-5-16)35-24(25,26)27/h7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H2,40,45);7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,45,46);4-9,11,17,19-20H,2-3,10,12-13H2,1H3,(H2,28,32)/t2*25?,28-,30+;17?,19-,20+/m111/s1
InChIKeyLJPXFULSDKMPHG-RWOOKRBBSA-N
XLogP15.31
TPSA389.24 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms137
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001914.94
LogP ≤ 515.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide?
The IUPAC name of tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide (CID 159370065) is tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide.
What is the SMILES notation for tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide?
The canonical SMILES for tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(OC(F)(F)F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1.COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(OC(F)(F)F)cc5)C4)[C@@H]3C(N)=O)ccn2)cc1.Cc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc(OC(F)(F)F)cc4)C3)[C@@H]2C(N)=O)ccn1.
What is the InChIKey of tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide?
The InChIKey is LJPXFULSDKMPHG-RWOOKRBBSA-N. The full InChI is InChI=1S/C36H40F3N5O7.C36H39F3N4O8.C24H25F3N4O4/c1-35(2,3)51-34(48)43(20-22-7-11-26(49-4)12-8-22)29-19-23(15-16-41-29)18-28-30(31(40)45)44(32(28)46)33(47)42-17-5-6-25(21-42)24-9-13-27(14-10-24)50-36(37,38)39;1-35(2,3)51-34(48)42(20-22-7-11-26(49-4)12-8-22)29-19-23(15-16-40-29)18-28-30(32(45)46)43(31(28)44)33(47)41-17-5-6-25(21-41)24-9-13-27(14-10-24)50-36(37,38)39;1-14-11-15(8-9-29-14)12-19-20(21(28)32)31(22(19)33)23(34)30-10-2-3-17(13-30)16-4-6-18(7-5-16)35-24(25,26)27/h7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H2,40,45);7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,45,46);4-9,11,17,19-20H,2-3,10,12-13H2,1H3,(H2,28,32)/t2*25?,28-,30+;17?,19-,20+/m111/s1.
What are the key properties of tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide?
tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide has a molecular weight of 1914.94 g/mol, XLogP of 15.31, 23 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2S,3R)-2-carbamoyl-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-methyl-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxamide is sourced from PubChem (CID 159370065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).