(4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C36H51N7O7 — CID 45139236

About (4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45139236) has the molecular formula C36H51N7O7 and a molecular weight of 693.85 g/mol. Its IUPAC name is (4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 45139236
• Molecular Formula: C36H51N7O7
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.38
• IUPAC Name: (4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-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(N3CCC(C(=O)N(CC)CC)CC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C36H51N7O7/c1-4-7-11-24-50-36(49)43-22-20-42(21-23-43)35(48)28(14-15-31(44)45)38-33(46)29-25-30(39-32(37-29)26-12-9-8-10-13-26)41-18-16-27(17-19-41)34(47)40(5-2)6-3/h8-10,12-13,25,27-28H,4-7,11,14-24H2,1-3H3,(H,38,46)(H,44,45)/t28-/m0/s1
• InChIKey: PXIRQSBPQYAWRK-NDEPHWFRSA-N
• XLogP: 3.66
• TPSA: 165.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	3.66
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)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The IUPAC name of (4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45139236) is (4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

What is the SMILES notation for (4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The canonical SMILES for (4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-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(N3CCC(C(=O)N(CC)CC)CC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The InChIKey is PXIRQSBPQYAWRK-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H51N7O7/c1-4-7-11-24-50-36(49)43-22-20-42(21-23-43)35(48)28(14-15-31(44)45)38-33(46)29-25-30(39-32(37-29)26-12-9-8-10-13-26)41-18-16-27(17-19-41)34(47)40(5-2)6-3/h8-10,12-13,25,27-28H,4-7,11,14-24H2,1-3H3,(H,38,46)(H,44,45)/t28-/m0/s1.

What are the key properties of (4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

(4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 693.85 g/mol, XLogP of 3.66, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45139236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).