(3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid

C30H41N5O7 — CID 68985708

About (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid

(3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid (PubChem CID 68985708) has the molecular formula C30H41N5O7 and a molecular weight of 583.69 g/mol. Its IUPAC name is (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid
• PubChem CID: 68985708
• Molecular Formula: C30H41N5O7
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.30
• IUPAC Name: (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid
• SMILES: COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2CCOC(=O)N2CCCC2)c1-c1ccccc1
• InChI: InChI=1S/C30H41N5O7/c1-41-20-30(40)13-6-5-11-24(30)35-21-31-25(26(35)22-9-3-2-4-10-22)27(36)34-17-16-33(28(37)38)19-23(34)12-18-42-29(39)32-14-7-8-15-32/h2-4,9-10,21,23-24,40H,5-8,11-20H2,1H3,(H,37,38)/t23-,24-,30-/m1/s1
• InChIKey: BZJCGCJPWSRKLR-BOYVUMAVSA-N
• XLogP: 3.47
• TPSA: 137.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid?

The IUPAC name of (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid (CID 68985708) is (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid.

What is the SMILES notation for (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid?

The canonical SMILES for (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid is COC[C@]1(O)CCCC[C@H]1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2CCOC(=O)N2CCCC2)c1-c1ccccc1.

What is the InChIKey of (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid?

The InChIKey is BZJCGCJPWSRKLR-BOYVUMAVSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-41-20-30(40)13-6-5-11-24(30)35-21-31-25(26(35)22-9-3-2-4-10-22)27(36)34-17-16-33(28(37)38)19-23(34)12-18-42-29(39)32-14-7-8-15-32/h2-4,9-10,21,23-24,40H,5-8,11-20H2,1H3,(H,37,38)/t23-,24-,30-/m1/s1.

What are the key properties of (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid?

(3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid has a molecular weight of 583.69 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[1-[(1R,2S)-2-hydroxy-2-(methoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-[2-(pyrrolidine-1-carbonyloxy)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68985708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).