(4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C32H44N6O6 — CID 46232946

About (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 46232946) has the molecular formula C32H44N6O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 46232946
• Molecular Formula: C32H44N6O6
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.33
• IUPAC Name: (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• SMILES: CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(N(C)C)C3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H44N6O6/c1-4-5-9-18-44-32(43)37-16-14-36(15-17-37)31(42)26(12-13-29(39)40)34-30(41)28-20-24(38-21-25(22-38)35(2)3)19-27(33-28)23-10-7-6-8-11-23/h6-8,10-11,19-20,25-26H,4-5,9,12-18,21-22H2,1-3H3,(H,34,41)(H,39,40)/t26-/m0/s1
• InChIKey: ZXCVLPMEPXGCLK-SANMLTNESA-N
• XLogP: 2.93
• TPSA: 135.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The IUPAC name of (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 46232946) is (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

What is the SMILES notation for (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The canonical SMILES for (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CC(N(C)C)C3)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The InChIKey is ZXCVLPMEPXGCLK-SANMLTNESA-N. The full InChI is InChI=1S/C32H44N6O6/c1-4-5-9-18-44-32(43)37-16-14-36(15-17-37)31(42)26(12-13-29(39)40)34-30(41)28-20-24(38-21-25(22-38)35(2)3)19-27(33-28)23-10-7-6-8-11-23/h6-8,10-11,19-20,25-26H,4-5,9,12-18,21-22H2,1-3H3,(H,34,41)(H,39,40)/t26-/m0/s1.

What are the key properties of (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

(4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 608.74 g/mol, XLogP of 2.93, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[3-(dimethylamino)azetidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 46232946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).