(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide

C25H34N6O4 — CID 158428001

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide (PubChem CID 158428001) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide
• PubChem CID: 158428001
• Molecular Formula: C25H34N6O4
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.26
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide
• SMILES: CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)C1CCCOC1
• InChI: InChI=1S/C25H34N6O4/c1-4-17(18-6-5-11-35-15-18)14-21(32)31-22(24(34)30(3)25-28-9-10-29(25)2)19(23(31)33)12-16-7-8-27-20(26)13-16/h7-10,13,17-19,22H,4-6,11-12,14-15H2,1-3H3,(H2,26,27)/t17-,18?,19+,22-/m0/s1
• InChIKey: KSZIAVQYIIXNIF-AEZQTUKVSA-N
• XLogP: 1.80
• TPSA: 123.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide (CID 158428001) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide is CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)C1CCCOC1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide?

The InChIKey is KSZIAVQYIIXNIF-AEZQTUKVSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-4-17(18-6-5-11-35-15-18)14-21(32)31-22(24(34)30(3)25-28-9-10-29(25)2)19(23(31)33)12-16-7-8-27-20(26)13-16/h7-10,13,17-19,22H,4-6,11-12,14-15H2,1-3H3,(H2,26,27)/t17-,18?,19+,22-/m0/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-N-methyl-N-(1-methylimidazol-2-yl)-1-[(3S)-3-(oxan-3-yl)pentanoyl]-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 158428001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).