(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid

C36H39F3N4O7 — CID 139549096

IUPAC(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethyl)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(C(F)(F)F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C36H39F3N4O7/c1-35(2,3)50-34(48)42(20-22-7-13-27(49-4)14-8-22)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)24-9-11-26(12-10-24)36(37,38)39/h7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,45,46)/t25?,28-,30+/m1/s1
InChIKeyTVVIKUVUANOFDM-SQBNHKKPSA-N
MW696.72 g/mol
LogP6.50
Rot. Bonds8

About (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid (PubChem CID 139549096) has the molecular formula C36H39F3N4O7 and a molecular weight of 696.72 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-(trifluoromethyl)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-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid
PubChem CID139549096
Molecular FormulaC36H39F3N4O7
Molecular Weight696.72 g/mol
Exact Mass696.28
IUPAC Name(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethyl)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(C(F)(F)F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C36H39F3N4O7/c1-35(2,3)50-34(48)42(20-22-7-13-27(49-4)14-8-22)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)24-9-11-26(12-10-24)36(37,38)39/h7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,45,46)/t25?,28-,30+/m1/s1
InChIKeyTVVIKUVUANOFDM-SQBNHKKPSA-N
XLogP6.50
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.72
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(trifluoromethyl)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-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid (CID 139549096) is (2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[3-[4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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(C(F)(F)F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1.
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-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid?
The InChIKey is TVVIKUVUANOFDM-SQBNHKKPSA-N. The full InChI is InChI=1S/C36H39F3N4O7/c1-35(2,3)50-34(48)42(20-22-7-13-27(49-4)14-8-22)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)24-9-11-26(12-10-24)36(37,38)39/h7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,45,46)/t25?,28-,30+/m1/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-(trifluoromethyl)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-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid has a molecular weight of 696.72 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-(trifluoromethyl)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 139549096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).