(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-carboxylic acid

C60H63F6N7O13 — CID 160542538

IUPAC(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-carboxylic acid
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.Cc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc(OC(F)(F)F)cc4)C3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C36H39F3N4O8.C24H24F3N3O5/c1-35(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(8-9-28-14)12-19-20(22(32)33)30(21(19)31)23(34)29-10-2-3-17(13-29)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,(H,45,46);4-9,11,17,19-20H,2-3,10,12-13H2,1H3,(H,32,33)/t25?,28-,30+;17?,19-,20+/m11/s1
InChIKeyQWZCZNXFQXMRQS-MGBVTWEMSA-N
MW1204.19 g/mol
LogP10.13
Rot. Bonds14

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 160542538) has the molecular formula C60H63F6N7O13 and a molecular weight of 1204.19 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID160542538
Molecular FormulaC60H63F6N7O13
Molecular Weight1204.19 g/mol
Exact Mass1203.44
IUPAC Name(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-carboxylic acid
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.Cc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc(OC(F)(F)F)cc4)C3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C36H39F3N4O8.C24H24F3N3O5/c1-35(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(8-9-28-14)12-19-20(22(32)33)30(21(19)31)23(34)29-10-2-3-17(13-29)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,(H,45,46);4-9,11,17,19-20H,2-3,10,12-13H2,1H3,(H,32,33)/t25?,28-,30+;17?,19-,20+/m11/s1
InChIKeyQWZCZNXFQXMRQS-MGBVTWEMSA-N
XLogP10.13
TPSA238.85 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.19
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (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-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl(2S,3R)-3-({2-[(tert-butoxycarbonyl)(4-methoxybenzyl)amino]pyridin-4-yl}methyl)-1-{[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl}-4-oxoazetidine-2-carboxylate
CID 118292069
(2S,3R)-2-benzyl-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 118292070
(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 118292111
(4-methoxyphenyl)methyl (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-4-yl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 118292127
(2S,3R)-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 118292132
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-4-yl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 118294576
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid
CID 122696389
3-[[6-[4-[1-[[3-[(2-Amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid
CID 123381522
(2S,3S)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-4-yl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 135153947
(2S,3S)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 135153952
(2S,3R)-1-[(1-cyclohexyl-2,2,2-trifluoroethyl)carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 135154147
(2S,3R)-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
CID 139548805

Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 160542538) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid 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.Cc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4ccc(OC(F)(F)F)cc4)C3)[C@@H]2C(=O)O)ccn1.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is QWZCZNXFQXMRQS-MGBVTWEMSA-N. The full InChI is InChI=1S/C36H39F3N4O8.C24H24F3N3O5/c1-35(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(8-9-28-14)12-19-20(22(32)33)30(21(19)31)23(34)29-10-2-3-17(13-29)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,(H,45,46);4-9,11,17,19-20H,2-3,10,12-13H2,1H3,(H,32,33)/t25?,28-,30+;17?,19-,20+/m11/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 1204.19 g/mol, XLogP of 10.13, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 160542538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).