N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

C11H11Br2N5O3 — CID 163037498

IUPACN-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNC1=N/C(=C\[C@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)C(=O)N1
InChIInChI=1S/C11H11Br2N5O3/c12-5-2-7(16-8(5)13)9(20)15-3-4(19)1-6-10(21)18-11(14)17-6/h1-2,4,16,19H,3H2,(H,15,20)(H3,14,17,18,21)/b6-1-/t4-/m0/s1
InChIKeyAOPZOWUSQQHDPT-RDTQVNCESA-N
MW421.05 g/mol
LogP-0.04
Rot. Bonds4

About N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 163037498) has the molecular formula C11H11Br2N5O3 and a molecular weight of 421.05 g/mol. Its IUPAC name is N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID163037498
Molecular FormulaC11H11Br2N5O3
Molecular Weight421.05 g/mol
Exact Mass418.92
IUPAC NameN-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNC1=N/C(=C\[C@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)C(=O)N1
InChIInChI=1S/C11H11Br2N5O3/c12-5-2-7(16-8(5)13)9(20)15-3-4(19)1-6-10(21)18-11(14)17-6/h1-2,4,16,19H,3H2,(H,15,20)(H3,14,17,18,21)/b6-1-/t4-/m0/s1
InChIKeyAOPZOWUSQQHDPT-RDTQVNCESA-N
XLogP-0.04
TPSA132.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.05
LogP ≤ 5-0.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 163037498) is N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is NC1=N/C(=C\[C@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)C(=O)N1.
What is the InChIKey of N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is AOPZOWUSQQHDPT-RDTQVNCESA-N. The full InChI is InChI=1S/C11H11Br2N5O3/c12-5-2-7(16-8(5)13)9(20)15-3-4(19)1-6-10(21)18-11(14)17-6/h1-2,4,16,19H,3H2,(H,15,20)(H3,14,17,18,21)/b6-1-/t4-/m0/s1.
What are the key properties of N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 421.05 g/mol, XLogP of -0.04, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 163037498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).