(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide

C24H23N5O3 — CID 118299696

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N5O3/c25-19-14-15(11-12-27-19)13-18-21(22(26)30)29(23(18)31)24(32)28-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14,18,20-21H,13H2,(H2,25,27)(H2,26,30)(H,28,32)/t18-,21+/m1/s1
InChIKeyDQRDXYBMSPKPQI-NQIIRXRSSA-N
MW429.48 g/mol
LogP2.02
Rot. Bonds6

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 118299696) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
PubChem CID118299696
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide
SMILESNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N5O3/c25-19-14-15(11-12-27-19)13-18-21(22(26)30)29(23(18)31)24(32)28-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14,18,20-21H,13H2,(H2,25,27)(H2,26,30)(H,28,32)/t18-,21+/m1/s1
InChIKeyDQRDXYBMSPKPQI-NQIIRXRSSA-N
XLogP2.02
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.02
H-Bond Donors ≤ 53
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-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide (CID 118299696) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide is NC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is DQRDXYBMSPKPQI-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H23N5O3/c25-19-14-15(11-12-27-19)13-18-21(22(26)30)29(23(18)31)24(32)28-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,14,18,20-21H,13H2,(H2,25,27)(H2,26,30)(H,28,32)/t18-,21+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 429.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 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-N-benzhydryl-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 118299696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).