(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

C35H39FN4O7 — CID 139548805

IUPAC(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
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5cccc(F)c5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C35H39FN4O7/c1-35(2,3)47-34(45)39(20-22-10-12-27(46-4)13-11-22)29-18-23(14-15-37-29)17-28-30(32(42)43)40(31(28)41)33(44)38-16-6-8-25(21-38)24-7-5-9-26(36)19-24/h5,7,9-15,18-19,25,28,30H,6,8,16-17,20-21H2,1-4H3,(H,42,43)/t25?,28-,30+/m1/s1
InChIKeyHGGOOKJYKXSKQO-SQBNHKKPSA-N
MW646.72 g/mol
LogP5.62
Rot. Bonds8

About (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

(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 (PubChem CID 139548805) has the molecular formula C35H39FN4O7 and a molecular weight of 646.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139548805
Molecular FormulaC35H39FN4O7
Molecular Weight646.72 g/mol
Exact Mass646.28
IUPAC Name(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
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5cccc(F)c5)C4)[C@@H]3C(=O)O)ccn2)cc1
InChIInChI=1S/C35H39FN4O7/c1-35(2,3)47-34(45)39(20-22-10-12-27(46-4)13-11-22)29-18-23(14-15-37-29)17-28-30(32(42)43)40(31(28)41)33(44)38-16-6-8-25(21-38)24-7-5-9-26(36)19-24/h5,7,9-15,18-19,25,28,30H,6,8,16-17,20-21H2,1-4H3,(H,42,43)/t25?,28-,30+/m1/s1
InChIKeyHGGOOKJYKXSKQO-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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N4CCCC(c5cccc(F)c5)C4)[C@@H]3C(=O)O)ccn2)cc1.
What is the InChIKey of (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?
The InChIKey is HGGOOKJYKXSKQO-SQBNHKKPSA-N. The full InChI is InChI=1S/C35H39FN4O7/c1-35(2,3)47-34(45)39(20-22-10-12-27(46-4)13-11-22)29-18-23(14-15-37-29)17-28-30(32(42)43)40(31(28)41)33(44)38-16-6-8-25(21-38)24-7-5-9-26(36)19-24/h5,7,9-15,18-19,25,28,30H,6,8,16-17,20-21H2,1-4H3,(H,42,43)/t25?,28-,30+/m1/s1.
What are the key properties of (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?
(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 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-(3-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 139548805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).