(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C27H35N5O9 — CID 24937680

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 24937680) has the molecular formula C27H35N5O9 and a molecular weight of 573.60 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 24937680
• Molecular Formula: C27H35N5O9
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.24
• IUPAC Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(CO)CO)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C27H35N5O9/c1-2-40-27(39)32-12-10-31(11-13-32)26(38)20(8-9-23(35)36)29-25(37)21-14-22(41-17-18(15-33)16-34)30-24(28-21)19-6-4-3-5-7-19/h3-7,14,18,20,33-34H,2,8-13,15-17H2,1H3,(H,29,37)(H,35,36)/t20-/m0/s1
• InChIKey: POPOVADJIPRKJL-FQEVSTJZSA-N
• XLogP: 0.39
• TPSA: 191.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 24937680) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(CO)CO)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is POPOVADJIPRKJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35N5O9/c1-2-40-27(39)32-12-10-31(11-13-32)26(38)20(8-9-23(35)36)29-25(37)21-14-22(41-17-18(15-33)16-34)30-24(28-21)19-6-4-3-5-7-19/h3-7,14,18,20,33-34H,2,8-13,15-17H2,1H3,(H,29,37)(H,35,36)/t20-/m0/s1.

What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 573.60 g/mol, XLogP of 0.39, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24937680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).