(4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

C31H45N7O6 — CID 45485891

About (4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid

(4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (PubChem CID 45485891) has the molecular formula C31H45N7O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is (4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• PubChem CID: 45485891
• Molecular Formula: C31H45N7O6
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.34
• IUPAC Name: (4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
• SMILES: CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(NCCCN(C)C)cc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C31H45N7O6/c1-4-5-9-21-44-31(43)38-19-17-37(18-20-38)30(42)24(13-14-27(39)40)34-29(41)28-33-25(23-11-7-6-8-12-23)22-26(35-28)32-15-10-16-36(2)3/h6-8,11-12,22,24H,4-5,9-10,13-21H2,1-3H3,(H,34,41)(H,39,40)(H,32,33,35)/t24-/m0/s1
• InChIKey: DICIVWHRBPJFMU-DEOSSOPVSA-N
• XLogP: 2.94
• TPSA: 157.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
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-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The IUPAC name of (4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid (CID 45485891) is (4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid.

What is the SMILES notation for (4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The canonical SMILES for (4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2nc(NCCCN(C)C)cc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

The InChIKey is DICIVWHRBPJFMU-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H45N7O6/c1-4-5-9-21-44-31(43)38-19-17-37(18-20-38)30(42)24(13-14-27(39)40)34-29(41)28-33-25(23-11-7-6-8-12-23)22-26(35-28)32-15-10-16-36(2)3/h6-8,11-12,22,24H,4-5,9-10,13-21H2,1-3H3,(H,34,41)(H,39,40)(H,32,33,35)/t24-/m0/s1.

What are the key properties of (4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid?

(4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid has a molecular weight of 611.74 g/mol, XLogP of 2.94, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[3-(dimethylamino)propylamino]-6-phenylpyrimidine-2-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid is sourced from PubChem (CID 45485891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).