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

C35H49N7O7 — CID 45485959

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 45485959) has the molecular formula C35H49N7O7 and a molecular weight of 679.82 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 45485959
• Molecular Formula: C35H49N7O7
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.37
• IUPAC Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCCCOC(=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/C35H49N7O7/c1-4-7-23-49-35(48)42-21-19-41(20-22-42)34(47)27(13-14-30(43)44)37-32(45)28-24-29(38-31(36-28)25-11-9-8-10-12-25)40-17-15-26(16-18-40)33(46)39(5-2)6-3/h8-12,24,26-27H,4-7,13-23H2,1-3H3,(H,37,45)(H,43,44)/t27-/m0/s1
• InChIKey: VMLASUDVCYNFFT-MHZLTWQESA-N
• XLogP: 3.27
• TPSA: 165.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	3.27
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-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 45485959) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=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)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is VMLASUDVCYNFFT-MHZLTWQESA-N. The full InChI is InChI=1S/C35H49N7O7/c1-4-7-23-49-35(48)42-21-19-41(20-22-42)34(47)27(13-14-30(43)44)37-32(45)28-24-29(38-31(36-28)25-11-9-8-10-12-25)40-17-15-26(16-18-40)33(46)39(5-2)6-3/h8-12,24,26-27H,4-7,13-23H2,1-3H3,(H,37,45)(H,43,44)/t27-/m0/s1.

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

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 679.82 g/mol, XLogP of 3.27, 14 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-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45485959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).