(2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid

C32H41FN6O5 — CID 143436020

About (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid

(2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 143436020) has the molecular formula C32H41FN6O5 and a molecular weight of 608.72 g/mol. Its IUPAC name is (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 143436020
• Molecular Formula: C32H41FN6O5
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.31
• IUPAC Name: (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid
• SMILES: CCCCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(N(CC)CC)ncc2N(CC)C(=O)c2ccc(F)cc2)C(=O)O)cc1
• InChI: InChI=1S/C32H41FN6O5/c1-6-10-19-37(5)32(43)44-25-17-11-22(12-18-25)20-26(30(41)42)35-28-27(21-34-31(36-28)38(7-2)8-3)39(9-4)29(40)23-13-15-24(33)16-14-23/h11-18,21,26H,6-10,19-20H2,1-5H3,(H,41,42)(H,34,35,36)/t26-/m0/s1
• InChIKey: MVPPASBLPURXFD-SANMLTNESA-N
• XLogP: 5.47
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid (CID 143436020) is (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid is CCCCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(N(CC)CC)ncc2N(CC)C(=O)c2ccc(F)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid?

The InChIKey is MVPPASBLPURXFD-SANMLTNESA-N. The full InChI is InChI=1S/C32H41FN6O5/c1-6-10-19-37(5)32(43)44-25-17-11-22(12-18-25)20-26(30(41)42)35-28-27(21-34-31(36-28)38(7-2)8-3)39(9-4)29(40)23-13-15-24(33)16-14-23/h11-18,21,26H,6-10,19-20H2,1-5H3,(H,41,42)(H,34,35,36)/t26-/m0/s1.

What are the key properties of (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid?

(2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 608.72 g/mol, XLogP of 5.47, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[butyl(methyl)carbamoyl]oxyphenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorobenzoyl)amino]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 143436020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).