1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid

C17H19N5O4 — CID 67617162

IUPAC1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)O)n(Cn2nnc3ccccc32)c1
InChIInChI=1S/C17H19N5O4/c1-17(2,3)26-16(25)18-11-8-14(15(23)24)21(9-11)10-22-13-7-5-4-6-12(13)19-20-22/h4-9H,10H2,1-3H3,(H,18,25)(H,23,24)
InChIKeyQHMPFWMTXLEKKX-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.78
Rot. Bonds4

About 1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid

1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid (PubChem CID 67617162) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
PubChem CID67617162
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)O)n(Cn2nnc3ccccc32)c1
InChIInChI=1S/C17H19N5O4/c1-17(2,3)26-16(25)18-11-8-14(15(23)24)21(9-11)10-22-13-7-5-4-6-12(13)19-20-22/h4-9H,10H2,1-3H3,(H,18,25)(H,23,24)
InChIKeyQHMPFWMTXLEKKX-UHFFFAOYSA-N
XLogP2.78
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid (CID 67617162) is 1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid is CC(C)(C)OC(=O)Nc1cc(C(=O)O)n(Cn2nnc3ccccc32)c1.
What is the InChIKey of 1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid?
The InChIKey is QHMPFWMTXLEKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-17(2,3)26-16(25)18-11-8-14(15(23)24)21(9-11)10-22-13-7-5-4-6-12(13)19-20-22/h4-9H,10H2,1-3H3,(H,18,25)(H,23,24).
What are the key properties of 1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid?
1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67617162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).