(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid

C12H18BrN5O3 — CID 163187970

IUPAC(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCC[C@@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C12H18BrN5O3/c13-7-5-9(17-6-7)10(19)18-8(11(20)21)3-1-2-4-16-12(14)15/h5-6,8,17H,1-4H2,(H,18,19)(H,20,21)(H4,14,15,16)/t8-/m1/s1
InChIKeyBIHDWFUHHKBZNN-MRVPVSSYSA-N
MW360.21 g/mol
LogP0.40
Rot. Bonds8

About (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid

(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid (PubChem CID 163187970) has the molecular formula C12H18BrN5O3 and a molecular weight of 360.21 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid
PubChem CID163187970
Molecular FormulaC12H18BrN5O3
Molecular Weight360.21 g/mol
Exact Mass359.06
IUPAC Name(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCC[C@@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C12H18BrN5O3/c13-7-5-9(17-6-7)10(19)18-8(11(20)21)3-1-2-4-16-12(14)15/h5-6,8,17H,1-4H2,(H,18,19)(H,20,21)(H4,14,15,16)/t8-/m1/s1
InChIKeyBIHDWFUHHKBZNN-MRVPVSSYSA-N
XLogP0.40
TPSA146.59 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid?
The IUPAC name of (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid (CID 163187970) is (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid?
The canonical SMILES for (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid is NC(N)=NCCCC[C@@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid?
The InChIKey is BIHDWFUHHKBZNN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18BrN5O3/c13-7-5-9(17-6-7)10(19)18-8(11(20)21)3-1-2-4-16-12(14)15/h5-6,8,17H,1-4H2,(H,18,19)(H,20,21)(H4,14,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid?
(2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid has a molecular weight of 360.21 g/mol, XLogP of 0.40, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-6-(diaminomethylideneamino)hexanoic acid is sourced from PubChem (CID 163187970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).