N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

C24H23Br3N8O3 — CID 136668939

IUPACN-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNC1=NC(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)(c2[nH]c(N)cc2/C=C/CNC(=O)c2cc(Br)c[nH]2)C(O)=C1
InChIInChI=1S/C24H23Br3N8O3/c25-13-8-15(32-11-13)22(37)30-5-1-3-12-7-18(28)34-20(12)24(17(36)10-19(29)35-24)4-2-6-31-23(38)16-9-14(26)21(27)33-16/h1-4,7-11,32-34,36H,5-6,28H2,(H2,29,35)(H,30,37)(H,31,38)/b3-1+,4-2+
InChIKeyFXXPIGZPJDRVAL-ZPUQHVIOSA-N
MW711.21 g/mol
LogP3.98
Rot. Bonds9

About N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 136668939) has the molecular formula C24H23Br3N8O3 and a molecular weight of 711.21 g/mol. Its IUPAC name is N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID136668939
Molecular FormulaC24H23Br3N8O3
Molecular Weight711.21 g/mol
Exact Mass707.94
IUPAC NameN-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNC1=NC(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)(c2[nH]c(N)cc2/C=C/CNC(=O)c2cc(Br)c[nH]2)C(O)=C1
InChIInChI=1S/C24H23Br3N8O3/c25-13-8-15(32-11-13)22(37)30-5-1-3-12-7-18(28)34-20(12)24(17(36)10-19(29)35-24)4-2-6-31-23(38)16-9-14(26)21(27)33-16/h1-4,7-11,32-34,36H,5-6,28H2,(H2,29,35)(H,30,37)(H,31,38)/b3-1+,4-2+
InChIKeyFXXPIGZPJDRVAL-ZPUQHVIOSA-N
XLogP3.98
TPSA190.20 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.21
LogP ≤ 53.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 136668939) is N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is NC1=NC(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)(c2[nH]c(N)cc2/C=C/CNC(=O)c2cc(Br)c[nH]2)C(O)=C1.
What is the InChIKey of N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is FXXPIGZPJDRVAL-ZPUQHVIOSA-N. The full InChI is InChI=1S/C24H23Br3N8O3/c25-13-8-15(32-11-13)22(37)30-5-1-3-12-7-18(28)34-20(12)24(17(36)10-19(29)35-24)4-2-6-31-23(38)16-9-14(26)21(27)33-16/h1-4,7-11,32-34,36H,5-6,28H2,(H2,29,35)(H,30,37)(H,31,38)/b3-1+,4-2+.
What are the key properties of N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 711.21 g/mol, XLogP of 3.98, 9 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[5-amino-2-[5-amino-3-[(E)-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]prop-1-enyl]-1H-pyrrol-2-yl]-3-hydroxypyrrol-2-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 136668939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).