benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate

C30H31N9O8 — CID 91237632

IUPACbenzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate
SMILESCC(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1.CCOC(=O)/C=C/c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C16H18N4O5.C14H13N5O3/c1-4-25-15(21)6-5-12-7-11(9-18(12)2)17-16(22)14-8-13(20(23)24)10-19(14)3;1-9(20)15-10-7-13(18(2)8-10)14(21)22-19-12-6-4-3-5-11(12)16-17-19/h5-10H,4H2,1-3H3,(H,17,22);3-8H,1-2H3,(H,15,20)/b6-5+;
InChIKeyQSPKUHRRQIJTNZ-IPZCTEOASA-N
MW645.63 g/mol
LogP3.10
Rot. Bonds9

About benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate

benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate (PubChem CID 91237632) has the molecular formula C30H31N9O8 and a molecular weight of 645.63 g/mol. Its IUPAC name is benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate
PubChem CID91237632
Molecular FormulaC30H31N9O8
Molecular Weight645.63 g/mol
Exact Mass645.23
IUPAC Namebenzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate
SMILESCC(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1.CCOC(=O)/C=C/c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C
InChIInChI=1S/C16H18N4O5.C14H13N5O3/c1-4-25-15(21)6-5-12-7-11(9-18(12)2)17-16(22)14-8-13(20(23)24)10-19(14)3;1-9(20)15-10-7-13(18(2)8-10)14(21)22-19-12-6-4-3-5-11(12)16-17-19/h5-10H,4H2,1-3H3,(H,17,22);3-8H,1-2H3,(H,15,20)/b6-5+;
InChIKeyQSPKUHRRQIJTNZ-IPZCTEOASA-N
XLogP3.10
TPSA199.44 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 404109
4-Tert-butoxycarbonylamino-1-methyl-1h-pyrrole-2-carboxylic acid benzotriazol-1yl ester
CID 2755987
Ethyl 4-(1H-1,2,3-benzotriazol-1-yl)-1-methyl-1H-pyrrole-2-carboxylate
CID 378967
1-Methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 101942300
Bis[2-[(2-carboethoxy)-4-[1-methyl-4-nitropyrrole-2-carboxamido]pyrrol-1-yl]ethoxy]ethane
CID 129705500
Bis[2-[(2-carboxy)-4-[1-methyl-4-nitropyrrole-2-carboxamido]pyrrol-1-yl]ethoxy]ethane
CID 129707598
Methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 13008562
Ethyl 1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
CID 14635725
Benzyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 14831660
Benzyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 14831661
Benzotriazol-1-yl 4-(benzotriazole-1-carbonylamino)-1-methylpyrrole-2-carboxylate
CID 18336781
Benzotriazol-1-yl 1-methyl-4-(methylamino)pyrrole-2-carboxylate
CID 20700884

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate?
The IUPAC name of benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate (CID 91237632) is benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate is CC(=O)Nc1cc(C(=O)On2nnc3ccccc32)n(C)c1.CCOC(=O)/C=C/c1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cn1C.
What is the InChIKey of benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate?
The InChIKey is QSPKUHRRQIJTNZ-IPZCTEOASA-N. The full InChI is InChI=1S/C16H18N4O5.C14H13N5O3/c1-4-25-15(21)6-5-12-7-11(9-18(12)2)17-16(22)14-8-13(20(23)24)10-19(14)3;1-9(20)15-10-7-13(18(2)8-10)14(21)22-19-12-6-4-3-5-11(12)16-17-19/h5-10H,4H2,1-3H3,(H,17,22);3-8H,1-2H3,(H,15,20)/b6-5+;.
What are the key properties of benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate?
benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate has a molecular weight of 645.63 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-acetamido-1-methylpyrrole-2-carboxylate;ethyl (E)-3-[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 91237632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).