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

C35H49N7O7 — CID 45485918

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

(4S)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45485918) has the molecular formula C35H49N7O7 and a molecular weight of 679.82 g/mol. Its IUPAC name is (4S)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 45485918
• Molecular Formula: C35H49N7O7
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.37
• IUPAC Name: (4S)-4-[[6-(4-morpholin-4-ylpiperidin-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(N4CCOCC4)CC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C35H49N7O7/c1-2-3-7-22-49-35(47)42-18-16-41(17-19-42)34(46)28(10-11-31(43)44)37-33(45)29-25-30(38-32(36-29)26-8-5-4-6-9-26)40-14-12-27(13-15-40)39-20-23-48-24-21-39/h4-6,8-9,25,27-28H,2-3,7,10-24H2,1H3,(H,37,45)(H,43,44)/t28-/m0/s1
• InChIKey: YAMLVDXZRGDJAN-NDEPHWFRSA-N
• XLogP: 2.88
• TPSA: 157.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The IUPAC name of (4S)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45485918) is (4S)-4-[[6-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The canonical SMILES for (4S)-4-[[6-(4-morpholin-4-ylpiperidin-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(N4CCOCC4)CC3)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is YAMLVDXZRGDJAN-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H49N7O7/c1-2-3-7-22-49-35(47)42-18-16-41(17-19-42)34(46)28(10-11-31(43)44)37-33(45)29-25-30(38-32(36-29)26-8-5-4-6-9-26)40-14-12-27(13-15-40)39-20-23-48-24-21-39/h4-6,8-9,25,27-28H,2-3,7,10-24H2,1H3,(H,37,45)(H,43,44)/t28-/m0/s1.

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

(4S)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 679.82 g/mol, XLogP of 2.88, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[6-(4-morpholin-4-ylpiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45485918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).