(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid

C24H27N5O6 — CID 139548824

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOC(=O)Nc1ccc(C2CCCN(C(=O)N3C(=O)[C@H](Cc4ccnc(N)c4)[C@H]3C(=O)O)C2)cc1
InChIInChI=1S/C24H27N5O6/c1-35-23(33)27-17-6-4-15(5-7-17)16-3-2-10-28(13-16)24(34)29-20(22(31)32)18(21(29)30)11-14-8-9-26-19(25)12-14/h4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,26)(H,27,33)(H,31,32)/t16?,18-,20+/m1/s1
InChIKeyVVLQHKAEEYQMFQ-QDKIRNHSSA-N
MW481.51 g/mol
LogP2.30
Rot. Bonds5

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 139548824) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID139548824
Molecular FormulaC24H27N5O6
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOC(=O)Nc1ccc(C2CCCN(C(=O)N3C(=O)[C@H](Cc4ccnc(N)c4)[C@H]3C(=O)O)C2)cc1
InChIInChI=1S/C24H27N5O6/c1-35-23(33)27-17-6-4-15(5-7-17)16-3-2-10-28(13-16)24(34)29-20(22(31)32)18(21(29)30)11-14-8-9-26-19(25)12-14/h4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,26)(H,27,33)(H,31,32)/t16?,18-,20+/m1/s1
InChIKeyVVLQHKAEEYQMFQ-QDKIRNHSSA-N
XLogP2.30
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide
CID 139548825
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide
CID 139548807
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carbonyl]-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(3-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-N-methyl-4-oxoazetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]azetidine-2-carboxylic acid
CID 160544411
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide
CID 139549114
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dihydro-2H-quinoxaline-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
CID 139548856
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide;tert-butyl N-[(4-methoxyphenyl)methyl]-N-[4-[[(2S,3R)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidin-3-yl]methyl]-2-pyridinyl]carbamate;(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxo-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxylic acid;2-morpholin-4-ylethanamine
CID 158707639
(2S,3R)-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-(3-naphthalen-2-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
CID 155788269
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
CID 155788297
[1-[(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidin-1-yl]-2-methylprop-1-enyl]azanide
CID 163502987
tert-butyl N-[4-[[(2S,3R)-1-[3-(4-chlorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 139548887
tert-butyl N-[4-[[(2S,3R)-1-[3-(4-fluorophenyl)piperidine-1-carbonyl]-2-(methylcarbamoyl)-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 139548875
(3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(benzylamino)-methoxymethyl]-4-oxoazetidine-2-carboxylic acid;ethane
CID 144900022

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid (CID 139548824) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is COC(=O)Nc1ccc(C2CCCN(C(=O)N3C(=O)[C@H](Cc4ccnc(N)c4)[C@H]3C(=O)O)C2)cc1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is VVLQHKAEEYQMFQ-QDKIRNHSSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-35-23(33)27-17-6-4-15(5-7-17)16-3-2-10-28(13-16)24(34)29-20(22(31)32)18(21(29)30)11-14-8-9-26-19(25)12-14/h4-9,12,16,18,20H,2-3,10-11,13H2,1H3,(H2,25,26)(H,27,33)(H,31,32)/t16?,18-,20+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 481.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(methoxycarbonylamino)phenyl]piperidine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 139548824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).