1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid

C24H29N3O3 — CID 71457370

IUPAC1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O3/c28-22(29)21-2-1-7-27(21)15-17-5-3-16(4-6-17)14-25-23(30)26-24-11-18-8-19(12-24)10-20(9-18)13-24/h1-7,18-20H,8-15H2,(H,28,29)(H2,25,26,30)
InChIKeyILQIBDWPDBENBC-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.00
Rot. Bonds6

About 1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid

1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid (PubChem CID 71457370) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
PubChem CID71457370
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H29N3O3/c28-22(29)21-2-1-7-27(21)15-17-5-3-16(4-6-17)14-25-23(30)26-24-11-18-8-19(12-24)10-20(9-18)13-24/h1-7,18-20H,8-15H2,(H,28,29)(H2,25,26,30)
InChIKeyILQIBDWPDBENBC-UHFFFAOYSA-N
XLogP4.00
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid (CID 71457370) is 1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid is O=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The InChIKey is ILQIBDWPDBENBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-22(29)21-2-1-7-27(21)15-17-5-3-16(4-6-17)14-25-23(30)26-24-11-18-8-19(12-24)10-20(9-18)13-24/h1-7,18-20H,8-15H2,(H,28,29)(H2,25,26,30).
What are the key properties of 1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid has a molecular weight of 407.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 71457370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).