(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid

C35H39FN4O7 — CID 139548874

IUPAC(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C35H39FN4O7/c1-35(2,3)47-34(45)39(20-22-7-13-27(46-4)14-8-22)29-19-23(15-16-37-29)18-28-30(32(42)43)40(31(28)41)33(44)38-17-5-6-25(21-38)24-9-11-26(36)12-10-24/h7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,42,43)/t25?,28-,30+/m1/s1
InChIKeyUSDREBHICMCMFU-SQBNHKKPSA-N
MW646.72 g/mol
LogP5.62
Rot. Bonds8

About (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 139548874) has the molecular formula C35H39FN4O7 and a molecular weight of 646.72 g/mol. Its IUPAC name is (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID139548874
Molecular FormulaC35H39FN4O7
Molecular Weight646.72 g/mol
Exact Mass646.28
IUPAC Name(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C35H39FN4O7/c1-35(2,3)47-34(45)39(20-22-7-13-27(46-4)14-8-22)29-19-23(15-16-37-29)18-28-30(32(42)43)40(31(28)41)33(44)38-17-5-6-25(21-38)24-9-11-26(36)12-10-24/h7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,42,43)/t25?,28-,30+/m1/s1
InChIKeyUSDREBHICMCMFU-SQBNHKKPSA-N
XLogP5.62
TPSA129.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.72
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (CID 139548874) is (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5ccc(F)cc5)C4)[C@@H]3C(=O)O)ccn2)cc1.
What is the InChIKey of (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is USDREBHICMCMFU-SQBNHKKPSA-N. The full InChI is InChI=1S/C35H39FN4O7/c1-35(2,3)47-34(45)39(20-22-7-13-27(46-4)14-8-22)29-19-23(15-16-37-29)18-28-30(32(42)43)40(31(28)41)33(44)38-17-5-6-25(21-38)24-9-11-26(36)12-10-24/h7-16,19,25,28,30H,5-6,17-18,20-21H2,1-4H3,(H,42,43)/t25?,28-,30+/m1/s1.
What are the key properties of (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 646.72 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 139548874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).