tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid

C24H28N4O3 — CID 135236028

IUPACtert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid
SMILESCc1[nH]c(-c2ccccc2NCc2ccc(N(C(=O)O)C(C)(C)C)cc2)cc1C(N)=O
InChIInChI=1S/C24H28N4O3/c1-15-19(22(25)29)13-21(27-15)18-7-5-6-8-20(18)26-14-16-9-11-17(12-10-16)28(23(30)31)24(2,3)4/h5-13,26-27H,14H2,1-4H3,(H2,25,29)(H,30,31)
InChIKeyPCRITQWXGQQQGP-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.98
Rot. Bonds6

About tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid

tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid (PubChem CID 135236028) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid
PubChem CID135236028
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nametert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid
SMILESCc1[nH]c(-c2ccccc2NCc2ccc(N(C(=O)O)C(C)(C)C)cc2)cc1C(N)=O
InChIInChI=1S/C24H28N4O3/c1-15-19(22(25)29)13-21(27-15)18-7-5-6-8-20(18)26-14-16-9-11-17(12-10-16)28(23(30)31)24(2,3)4/h5-13,26-27H,14H2,1-4H3,(H2,25,29)(H,30,31)
InChIKeyPCRITQWXGQQQGP-UHFFFAOYSA-N
XLogP4.98
TPSA111.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid (CID 135236028) is tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid is Cc1[nH]c(-c2ccccc2NCc2ccc(N(C(=O)O)C(C)(C)C)cc2)cc1C(N)=O.
What is the InChIKey of tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid?
The InChIKey is PCRITQWXGQQQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-15-19(22(25)29)13-21(27-15)18-7-5-6-8-20(18)26-14-16-9-11-17(12-10-16)28(23(30)31)24(2,3)4/h5-13,26-27H,14H2,1-4H3,(H2,25,29)(H,30,31).
What are the key properties of tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid?
tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid has a molecular weight of 420.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]methyl]phenyl]carbamic acid is sourced from PubChem (CID 135236028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).