(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

C34H47N5O8 — CID 45141345

About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45141345) has the molecular formula C34H47N5O8 and a molecular weight of 653.78 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 45141345
• Molecular Formula: C34H47N5O8
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.34
• IUPAC Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C34H47N5O8/c1-3-4-21-46-34(44)39-18-16-38(17-19-39)33(43)28(10-11-31(40)41)36-32(42)30-24-27(23-29(35-30)25-8-6-5-7-9-25)47-26-12-14-37(15-13-26)20-22-45-2/h5-9,23-24,26,28H,3-4,10-22H2,1-2H3,(H,36,42)(H,40,41)/t28-/m0/s1
• InChIKey: GXDLGDXARBRYGK-NDEPHWFRSA-N
• XLogP: 3.28
• TPSA: 150.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45141345) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCN(CCOC)CC3)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is GXDLGDXARBRYGK-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H47N5O8/c1-3-4-21-46-34(44)39-18-16-38(17-19-39)33(43)28(10-11-31(40)41)36-32(42)30-24-27(23-29(35-30)25-8-6-5-7-9-25)47-26-12-14-37(15-13-26)20-22-45-2/h5-9,23-24,26,28H,3-4,10-22H2,1-2H3,(H,36,42)(H,40,41)/t28-/m0/s1.

What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 653.78 g/mol, XLogP of 3.28, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[1-(2-methoxyethyl)piperidin-4-yl]oxy-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45141345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).