benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

C23H25N7O5 — CID 58945350

IUPACbenzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1
InChIInChI=1S/C23H25N7O5/c1-23(2,3)34-22(33)25-15-10-18(28(4)13-15)20(31)24-14-11-19(29(5)12-14)21(32)35-30-17-9-7-6-8-16(17)26-27-30/h6-13H,1-5H3,(H,24,31)(H,25,33)
InChIKeyDAQAVVGHBYEWFW-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.98
Rot. Bonds5

About benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (PubChem CID 58945350) has the molecular formula C23H25N7O5 and a molecular weight of 479.50 g/mol. Its IUPAC name is benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
PubChem CID58945350
Molecular FormulaC23H25N7O5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Namebenzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1
InChIInChI=1S/C23H25N7O5/c1-23(2,3)34-22(33)25-15-10-18(28(4)13-15)20(31)24-14-11-19(29(5)12-14)21(32)35-30-17-9-7-6-8-16(17)26-27-30/h6-13H,1-5H3,(H,24,31)(H,25,33)
InChIKeyDAQAVVGHBYEWFW-UHFFFAOYSA-N
XLogP2.98
TPSA134.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The IUPAC name of benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (CID 58945350) is benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1.
What is the InChIKey of benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The InChIKey is DAQAVVGHBYEWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O5/c1-23(2,3)34-22(33)25-15-10-18(28(4)13-15)20(31)24-14-11-19(29(5)12-14)21(32)35-30-17-9-7-6-8-16(17)26-27-30/h6-13H,1-5H3,(H,24,31)(H,25,33).
What are the key properties of benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 58945350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).