(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide

C29H39N5O3 — CID 146184792

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide (PubChem CID 146184792) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
• PubChem CID: 146184792
• Molecular Formula: C29H39N5O3
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.31
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide
• SMILES: CCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(CC)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C29H39N5O3/c1-3-11-24(21-12-7-5-8-13-21)32-29(37)34-26(28(36)33(4-2)22-14-9-6-10-15-22)23(27(34)35)18-20-16-17-31-25(30)19-20/h6,9-10,14-17,19,21,23-24,26H,3-5,7-8,11-13,18H2,1-2H3,(H2,30,31)(H,32,37)/t23-,24-,26+/m1/s1
• InChIKey: XIQJRIDDLWAIDG-MZKUHISZSA-N
• XLogP: 4.55
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide (CID 146184792) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide is CCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(CC)c1ccccc1)C1CCCCC1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?

The InChIKey is XIQJRIDDLWAIDG-MZKUHISZSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-3-11-24(21-12-7-5-8-13-21)32-29(37)34-26(28(36)33(4-2)22-14-9-6-10-15-22)23(27(34)35)18-20-16-17-31-25(30)19-20/h6,9-10,14-17,19,21,23-24,26H,3-5,7-8,11-13,18H2,1-2H3,(H2,30,31)(H,32,37)/t23-,24-,26+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide has a molecular weight of 505.66 g/mol, XLogP of 4.55, 9 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-N-[(1R)-1-cyclohexylbutyl]-2-N-ethyl-4-oxo-2-N-phenylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 146184792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).