2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid

C17H29N3O4 — CID 114273623

IUPAC2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1cc(C(=O)O)c(C)[nH]1
InChIInChI=1S/C17H29N3O4/c1-6-7-12(9-19-16(23)24-17(3,4)5)18-10-13-8-14(15(21)22)11(2)20-13/h8,12,18,20H,6-7,9-10H2,1-5H3,(H,19,23)(H,21,22)
InChIKeyBVKGDSZMUKSBFX-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.80
Rot. Bonds8

About 2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid

2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 114273623) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID114273623
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1cc(C(=O)O)c(C)[nH]1
InChIInChI=1S/C17H29N3O4/c1-6-7-12(9-19-16(23)24-17(3,4)5)18-10-13-8-14(15(21)22)11(2)20-13/h8,12,18,20H,6-7,9-10H2,1-5H3,(H,19,23)(H,21,22)
InChIKeyBVKGDSZMUKSBFX-UHFFFAOYSA-N
XLogP2.80
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate
CID 103753203
tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253581
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253653
tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
CID 107253827
tert-butyl N-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253580
tert-butyl N-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253463
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[2-(2-ethylbutylamino)pentyl]carbamate
CID 107253795
tert-butyl N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentyl]carbamate
CID 107253757

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid (CID 114273623) is 2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid is CCCC(CNC(=O)OC(C)(C)C)NCc1cc(C(=O)O)c(C)[nH]1.
What is the InChIKey of 2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is BVKGDSZMUKSBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-6-7-12(9-19-16(23)24-17(3,4)5)18-10-13-8-14(15(21)22)11(2)20-13/h8,12,18,20H,6-7,9-10H2,1-5H3,(H,19,23)(H,21,22).
What are the key properties of 2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid?
2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 2.80, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 114273623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).