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

C22H22Br4N10O3 — CID 102143127

IUPACN-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc(C(c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)C(O)CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIInChI=1S/C22H22Br4N10O3/c23-8-4-11(32-17(8)25)19(38)29-3-1-2-10-16(36-22(28)34-10)15(13-6-31-21(27)35-13)14(37)7-30-20(39)12-5-9(24)18(26)33-12/h1-2,4-6,14-15,32-33,37H,3,7H2,(H,29,38)(H,30,39)(H3,27,31,35)(H3,28,34,36)/b2-1+
InChIKeyHFPWHJMMBLRRMI-OWOJBTEDSA-N
MW794.10 g/mol
LogP3.37
Rot. Bonds10

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

N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 102143127) has the molecular formula C22H22Br4N10O3 and a molecular weight of 794.10 g/mol. Its IUPAC name is N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID102143127
Molecular FormulaC22H22Br4N10O3
Molecular Weight794.10 g/mol
Exact Mass789.86
IUPAC NameN-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc(C(c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)C(O)CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIInChI=1S/C22H22Br4N10O3/c23-8-4-11(32-17(8)25)19(38)29-3-1-2-10-16(36-22(28)34-10)15(13-6-31-21(27)35-13)14(37)7-30-20(39)12-5-9(24)18(26)33-12/h1-2,4-6,14-15,32-33,37H,3,7H2,(H,29,38)(H,30,39)(H3,27,31,35)(H3,28,34,36)/b2-1+
InChIKeyHFPWHJMMBLRRMI-OWOJBTEDSA-N
XLogP3.37
TPSA219.41 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.10
LogP ≤ 53.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Analyze N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-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-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 102143127) is N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is Nc1ncc(C(c2[nH]c(N)nc2/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)C(O)CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1.
What is the InChIKey of N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is HFPWHJMMBLRRMI-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H22Br4N10O3/c23-8-4-11(32-17(8)25)19(38)29-3-1-2-10-16(36-22(28)34-10)15(13-6-31-21(27)35-13)14(37)7-30-20(39)12-5-9(24)18(26)33-12/h1-2,4-6,14-15,32-33,37H,3,7H2,(H,29,38)(H,30,39)(H3,27,31,35)(H3,28,34,36)/b2-1+.
What are the key properties of N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 794.10 g/mol, XLogP of 3.37, 10 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-amino-5-[1-(2-amino-1H-imidazol-5-yl)-3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-2-hydroxypropyl]-1H-imidazol-4-yl]prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 102143127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).