(4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C32H36N6O8 — CID 67462444

About (4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

(4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 67462444) has the molecular formula C32H36N6O8 and a molecular weight of 632.67 g/mol. Its IUPAC name is (4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 67462444
• Molecular Formula: C32H36N6O8
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.26
• IUPAC Name: (4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N[C@@H](CC(=O)O)c3ccccc3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H36N6O8/c1-2-46-32(45)38-17-15-37(16-18-38)31(44)23(13-14-27(39)40)35-30(43)25-19-26(36-29(34-25)22-11-7-4-8-12-22)33-24(20-28(41)42)21-9-5-3-6-10-21/h3-12,19,23-24H,2,13-18,20H2,1H3,(H,35,43)(H,39,40)(H,41,42)(H,33,34,36)/t23-,24-/m0/s1
• InChIKey: FESIMIFINNGUCD-ZEQRLZLVSA-N
• XLogP: 3.04
• TPSA: 191.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 67462444) is (4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N[C@@H](CC(=O)O)c3ccccc3)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is FESIMIFINNGUCD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H36N6O8/c1-2-46-32(45)38-17-15-37(16-18-38)31(44)23(13-14-27(39)40)35-30(43)25-19-26(36-29(34-25)22-11-7-4-8-12-22)33-24(20-28(41)42)21-9-5-3-6-10-21/h3-12,19,23-24H,2,13-18,20H2,1H3,(H,35,43)(H,39,40)(H,41,42)(H,33,34,36)/t23-,24-/m0/s1.

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

(4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 632.67 g/mol, XLogP of 3.04, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[6-[[(1S)-2-carboxy-1-phenylethyl]amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 67462444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).