(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid

C26H26N4O4 — CID 139548832

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4cccc5ccccc45)C3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C26H26N4O4/c27-22-14-16(10-11-28-22)13-21-23(25(32)33)30(24(21)31)26(34)29-12-4-7-18(15-29)20-9-3-6-17-5-1-2-8-19(17)20/h1-3,5-6,8-11,14,18,21,23H,4,7,12-13,15H2,(H2,27,28)(H,32,33)/t18?,21-,23+/m1/s1
InChIKeyMMKBOCVANGWFGC-FSNQEEDMSA-N
MW458.52 g/mol
LogP3.27
Rot. Bonds4

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

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 139548832) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID139548832
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4cccc5ccccc45)C3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C26H26N4O4/c27-22-14-16(10-11-28-22)13-21-23(25(32)33)30(24(21)31)26(34)29-12-4-7-18(15-29)20-9-3-6-17-5-1-2-8-19(17)20/h1-3,5-6,8-11,14,18,21,23H,4,7,12-13,15H2,(H2,27,28)(H,32,33)/t18?,21-,23+/m1/s1
InChIKeyMMKBOCVANGWFGC-FSNQEEDMSA-N
XLogP3.27
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid (CID 139548832) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid is Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCCC(c4cccc5ccccc45)C3)[C@@H]2C(=O)O)ccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is MMKBOCVANGWFGC-FSNQEEDMSA-N. The full InChI is InChI=1S/C26H26N4O4/c27-22-14-16(10-11-28-22)13-21-23(25(32)33)30(24(21)31)26(34)29-12-4-7-18(15-29)20-9-3-6-17-5-1-2-8-19(17)20/h1-3,5-6,8-11,14,18,21,23H,4,7,12-13,15H2,(H2,27,28)(H,32,33)/t18?,21-,23+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpiperidine-1-carbonyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 139548832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).