methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate

C16H19N7O5 — CID 10526426

IUPACmethyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCNC(=O)c2ccc(C(=O)N=C(N)N)[nH]2)[nH]1
InChIInChI=1S/C16H19N7O5/c1-28-15(27)11-5-4-9(22-11)13(25)20-7-6-19-12(24)8-2-3-10(21-8)14(26)23-16(17)18/h2-5,21-22H,6-7H2,1H3,(H,19,24)(H,20,25)(H4,17,18,23,26)
InChIKeyGYRWLSZETBBNNS-UHFFFAOYSA-N
MW389.37 g/mol
LogP-1.30
Rot. Bonds7

About methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate

methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 10526426) has the molecular formula C16H19N7O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID10526426
Molecular FormulaC16H19N7O5
Molecular Weight389.37 g/mol
Exact Mass389.14
IUPAC Namemethyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCNC(=O)c2ccc(C(=O)N=C(N)N)[nH]2)[nH]1
InChIInChI=1S/C16H19N7O5/c1-28-15(27)11-5-4-9(22-11)13(25)20-7-6-19-12(24)8-2-3-10(21-8)14(26)23-16(17)18/h2-5,21-22H,6-7H2,1H3,(H,19,24)(H,20,25)(H4,17,18,23,26)
InChIKeyGYRWLSZETBBNNS-UHFFFAOYSA-N
XLogP-1.30
TPSA197.55 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 5-1.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide
CID 23626202
diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium
CID 101018017
methyl 5-(2-methoxy-2-oxoacetyl)-1H-pyrrole-2-carboxylate
CID 44718745
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
methyl 5-fluoro-1H-pyrrole-2-carboxylate
CID 118498377
methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788
(2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
CID 102209970
N-(diaminomethylidene)-2-ethyl-5-(trifluoromethoxy)benzamide;methyl 2-ethyl-5-(trifluoromethoxy)benzoate
CID 18925655
methyl 5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]-1H-pyrrole-2-carboxylate
CID 174520556
N-[2-(2-methoxyethylamino)ethyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114040293
methyl 5-(3-nitropropanoyl)-1H-pyrrole-2-carboxylate
CID 134994209
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate (CID 10526426) is methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(C(=O)NCCNC(=O)c2ccc(C(=O)N=C(N)N)[nH]2)[nH]1.
What is the InChIKey of methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is GYRWLSZETBBNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O5/c1-28-15(27)11-5-4-9(22-11)13(25)20-7-6-19-12(24)8-2-3-10(21-8)14(26)23-16(17)18/h2-5,21-22H,6-7H2,1H3,(H,19,24)(H,20,25)(H4,17,18,23,26).
What are the key properties of methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate?
methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 389.37 g/mol, XLogP of -1.30, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10526426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).