[6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

C73H75F2N5O10 — CID 58879008

About [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

[6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 58879008) has the molecular formula C73H75F2N5O10 and a molecular weight of 1220.42 g/mol. Its IUPAC name is [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 58879008
• Molecular Formula: C73H75F2N5O10
• Molecular Weight: 1220.42 g/mol
• Exact Mass: 1219.55
• IUPAC Name: [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OCc1cccc(COC(=O)C[C@H](O)C[C@H](O)CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)n1
• InChI: InChI=1S/C73H75F2N5O10/c1-46(2)68-66(72(87)77-54-22-13-7-14-23-54)64(48-18-9-5-10-19-48)70(50-28-32-52(74)33-29-50)79(68)38-36-58(81)40-60(83)42-62(85)89-44-56-26-17-27-57(76-56)45-90-63(86)43-61(84)41-59(82)37-39-80-69(47(3)4)67(73(88)78-55-24-15-8-16-25-55)65(49-20-11-6-12-21-49)71(80)51-30-34-53(75)35-31-51/h5-35,46-47,58-61,81-84H,36-45H2,1-4H3,(H,77,87)(H,78,88)/t58-,59-,60-,61-/m1/s1
• InChIKey: SMBFRJWJFBIORF-DRIIZZAOSA-N
• XLogP: 13.65
• TPSA: 214.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1220.42
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate (CID 58879008) is [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OCc1cccc(COC(=O)C[C@H](O)C[C@H](O)CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2C(C)C)n1.

What is the InChIKey of [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

The InChIKey is SMBFRJWJFBIORF-DRIIZZAOSA-N. The full InChI is InChI=1S/C73H75F2N5O10/c1-46(2)68-66(72(87)77-54-22-13-7-14-23-54)64(48-18-9-5-10-19-48)70(50-28-32-52(74)33-29-50)79(68)38-36-58(81)40-60(83)42-62(85)89-44-56-26-17-27-57(76-56)45-90-63(86)43-61(84)41-59(82)37-39-80-69(47(3)4)67(73(88)78-55-24-15-8-16-25-55)65(49-20-11-6-12-21-49)71(80)51-30-34-53(75)35-31-51/h5-35,46-47,58-61,81-84H,36-45H2,1-4H3,(H,77,87)(H,78,88)/t58-,59-,60-,61-/m1/s1.

What are the key properties of [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate?

[6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 1220.42 g/mol, XLogP of 13.65, 28 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxymethyl]-2-pyridinyl]methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 58879008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).