2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid

C13H20Br2N6O4S — CID 102100154

IUPAC2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid
SMILESNC(N)=N[C@H]1C[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)N(CCS(=O)(=O)O)C1
InChIInChI=1S/C13H20Br2N6O4S/c14-9-4-10(20-11(9)15)12(22)18-5-8-3-7(19-13(16)17)6-21(8)1-2-26(23,24)25/h4,7-8,20H,1-3,5-6H2,(H,18,22)(H4,16,17,19)(H,23,24,25)/t7-,8+/m0/s1
InChIKeyGIYAEEZSNKWIES-JGVFFNPUSA-N
MW516.22 g/mol
LogP-0.13
Rot. Bonds7

About 2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid

2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid (PubChem CID 102100154) has the molecular formula C13H20Br2N6O4S and a molecular weight of 516.22 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid
PubChem CID102100154
Molecular FormulaC13H20Br2N6O4S
Molecular Weight516.22 g/mol
Exact Mass513.96
IUPAC Name2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid
SMILESNC(N)=N[C@H]1C[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)N(CCS(=O)(=O)O)C1
InChIInChI=1S/C13H20Br2N6O4S/c14-9-4-10(20-11(9)15)12(22)18-5-8-3-7(19-13(16)17)6-21(8)1-2-26(23,24)25/h4,7-8,20H,1-3,5-6H2,(H,18,22)(H4,16,17,19)(H,23,24,25)/t7-,8+/m0/s1
InChIKeyGIYAEEZSNKWIES-JGVFFNPUSA-N
XLogP-0.13
TPSA166.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid (CID 102100154) is 2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid is NC(N)=N[C@H]1C[C@H](CNC(=O)c2cc(Br)c(Br)[nH]2)N(CCS(=O)(=O)O)C1.
What is the InChIKey of 2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid?
The InChIKey is GIYAEEZSNKWIES-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H20Br2N6O4S/c14-9-4-10(20-11(9)15)12(22)18-5-8-3-7(19-13(16)17)6-21(8)1-2-26(23,24)25/h4,7-8,20H,1-3,5-6H2,(H,18,22)(H4,16,17,19)(H,23,24,25)/t7-,8+/m0/s1.
What are the key properties of 2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid?
2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid has a molecular weight of 516.22 g/mol, XLogP of -0.13, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-(diaminomethylideneamino)-2-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]pyrrolidin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 102100154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).