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

C33H46N6O6 — CID 45141131

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methylaminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45141131) has the molecular formula C33H46N6O6 and a molecular weight of 622.77 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methylaminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methylaminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 45141131
• Molecular Formula: C33H46N6O6
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.35
• IUPAC Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methylaminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNC)CC3)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C33H46N6O6/c1-3-4-20-45-33(44)39-18-16-38(17-19-39)32(43)27(10-11-30(40)41)36-31(42)29-22-26(37-14-12-24(13-15-37)23-34-2)21-28(35-29)25-8-6-5-7-9-25/h5-9,21-22,24,27,34H,3-4,10-20,23H2,1-2H3,(H,36,42)(H,40,41)/t27-/m0/s1
• InChIKey: KQIGSADDMXCJMD-MHZLTWQESA-N
• XLogP: 3.23
• TPSA: 144.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
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)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methylaminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methylaminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid (CID 45141131) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methylaminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methylaminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CNC)CC3)cc(-c3ccccc3)n2)CC1.

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

The InChIKey is KQIGSADDMXCJMD-MHZLTWQESA-N. The full InChI is InChI=1S/C33H46N6O6/c1-3-4-20-45-33(44)39-18-16-38(17-19-39)32(43)27(10-11-30(40)41)36-31(42)29-22-26(37-14-12-24(13-15-37)23-34-2)21-28(35-29)25-8-6-5-7-9-25/h5-9,21-22,24,27,34H,3-4,10-20,23H2,1-2H3,(H,36,42)(H,40,41)/t27-/m0/s1.

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methylaminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 622.77 g/mol, XLogP of 3.23, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[4-(methylaminomethyl)piperidin-1-yl]-6-phenylpyridine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45141131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).