4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid

C30H43N3O4 — CID 11038511

IUPAC4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(Cc2[nH]c(C(=O)O)c(C)c2C(C)(C)C)[nH]c(Cc2[nH]c(C(=O)O)c(C)c2C(C)(C)C)c1CC
InChIInChI=1S/C30H43N3O4/c1-11-17-18(12-2)20(14-22-24(30(8,9)10)16(4)26(33-22)28(36)37)31-19(17)13-21-23(29(5,6)7)15(3)25(32-21)27(34)35/h31-33H,11-14H2,1-10H3,(H,34,35)(H,36,37)
InChIKeyHOWRAYLEUSJMNX-UHFFFAOYSA-N
MW509.69 g/mol
LogP6.59
Rot. Bonds8

About 4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid

4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 11038511) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is 4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID11038511
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Name4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(Cc2[nH]c(C(=O)O)c(C)c2C(C)(C)C)[nH]c(Cc2[nH]c(C(=O)O)c(C)c2C(C)(C)C)c1CC
InChIInChI=1S/C30H43N3O4/c1-11-17-18(12-2)20(14-22-24(30(8,9)10)16(4)26(33-22)28(36)37)31-19(17)13-21-23(29(5,6)7)15(3)25(32-21)27(34)35/h31-33H,11-14H2,1-10H3,(H,34,35)(H,36,37)
InChIKeyHOWRAYLEUSJMNX-UHFFFAOYSA-N
XLogP6.59
TPSA121.97 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 56.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (CID 11038511) is 4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is CCc1c(Cc2[nH]c(C(=O)O)c(C)c2C(C)(C)C)[nH]c(Cc2[nH]c(C(=O)O)c(C)c2C(C)(C)C)c1CC.
What is the InChIKey of 4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is HOWRAYLEUSJMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-11-17-18(12-2)20(14-22-24(30(8,9)10)16(4)26(33-22)28(36)37)31-19(17)13-21-23(29(5,6)7)15(3)25(32-21)27(34)35/h31-33H,11-14H2,1-10H3,(H,34,35)(H,36,37).
What are the key properties of 4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 509.69 g/mol, XLogP of 6.59, 8 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 11038511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).