2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid

C34H39N5O8 — CID 67463632

About 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid

2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid (PubChem CID 67463632) has the molecular formula C34H39N5O8 and a molecular weight of 645.71 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid
• PubChem CID: 67463632
• Molecular Formula: C34H39N5O8
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.28
• IUPAC Name: 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C34H39N5O8/c1-2-45-34(44)39-18-16-38(17-19-39)33(43)28(20-23-12-14-25(15-13-23)46-22-30(40)41)36-32(42)27-21-29(47-26-10-6-7-11-26)37-31(35-27)24-8-4-3-5-9-24/h3-5,8-9,12-15,21,26,28H,2,6-7,10-11,16-20,22H2,1H3,(H,36,42)(H,40,41)/t28-/m0/s1
• InChIKey: LKYAKHBQAZAYNY-NDEPHWFRSA-N
• XLogP: 3.57
• TPSA: 160.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid (CID 67463632) is 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid is CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid?

The InChIKey is LKYAKHBQAZAYNY-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H39N5O8/c1-2-45-34(44)39-18-16-38(17-19-39)33(43)28(20-23-12-14-25(15-13-23)46-22-30(40)41)36-32(42)27-21-29(47-26-10-6-7-11-26)37-31(35-27)24-8-4-3-5-9-24/h3-5,8-9,12-15,21,26,28H,2,6-7,10-11,16-20,22H2,1H3,(H,36,42)(H,40,41)/t28-/m0/s1.

What are the key properties of 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid?

2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid has a molecular weight of 645.71 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxopropyl]phenoxy]acetic acid is sourced from PubChem (CID 67463632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).