benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

C44H55N3O4 — CID 11115137

About benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 11115137) has the molecular formula C44H55N3O4 and a molecular weight of 689.94 g/mol. Its IUPAC name is benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 11115137
• Molecular Formula: C44H55N3O4
• Molecular Weight: 689.94 g/mol
• Exact Mass: 689.42
• IUPAC Name: benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
• SMILES: CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C(C)(C)C)[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C(C)(C)C)c1CC
• InChI: InChI=1S/C44H55N3O4/c1-11-31-32(12-2)34(24-36-38(44(8,9)10)28(4)40(47-36)42(49)51-26-30-21-17-14-18-22-30)45-33(31)23-35-37(43(5,6)7)27(3)39(46-35)41(48)50-25-29-19-15-13-16-20-29/h13-22,45-47H,11-12,23-26H2,1-10H3
• InChIKey: LETLCXZJTJYFLJ-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 99.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.94
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 11115137) is benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCc1c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C(C)(C)C)[nH]c(Cc2[nH]c(C(=O)OCc3ccccc3)c(C)c2C(C)(C)C)c1CC.

What is the InChIKey of benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is LETLCXZJTJYFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N3O4/c1-11-31-32(12-2)34(24-36-38(44(8,9)10)28(4)40(47-36)42(49)51-26-30-21-17-14-18-22-30)45-33(31)23-35-37(43(5,6)7)27(3)39(46-35)41(48)50-25-29-19-15-13-16-20-29/h13-22,45-47H,11-12,23-26H2,1-10H3.

What are the key properties of benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?

benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 689.94 g/mol, XLogP of 9.90, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-tert-butyl-5-[[5-[(3-tert-butyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11115137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).