N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide

C23H30Br2N10O2+2 — CID 171119913

IUPACN-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide
SMILESCn1c(Br)ccc1C(=O)NCC1Cc2[nH]c(N)[nH+]c2[C@@H](C2C[NH+]=C(N)N2)[C@@H]1CNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C23H28Br2N10O2/c1-35-16(2-3-17(35)25)21(37)29-6-10-4-13-19(34-23(27)32-13)18(15-9-31-22(26)33-15)12(10)8-30-20(36)14-5-11(24)7-28-14/h2-3,5,7,10,12,15,18,28H,4,6,8-9H2,1H3,(H,29,37)(H,30,36)(H3,26,31,33)(H3,27,32,34)/p+2/t10?,12-,15?,18-/m1/s1
InChIKeyNKMPFDSCXIFLTB-XIKGNBKQSA-P
MW638.37 g/mol
LogP-1.30
Rot. Bonds7

About N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide

N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide (PubChem CID 171119913) has the molecular formula C23H30Br2N10O2+2 and a molecular weight of 638.37 g/mol. Its IUPAC name is N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide
PubChem CID171119913
Molecular FormulaC23H30Br2N10O2+2
Molecular Weight638.37 g/mol
Exact Mass636.09
IUPAC NameN-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide
SMILESCn1c(Br)ccc1C(=O)NCC1Cc2[nH]c(N)[nH+]c2[C@@H](C2C[NH+]=C(N)N2)[C@@H]1CNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C23H28Br2N10O2/c1-35-16(2-3-17(35)25)21(37)29-6-10-4-13-19(34-23(27)32-13)18(15-9-31-22(26)33-15)12(10)8-30-20(36)14-5-11(24)7-28-14/h2-3,5,7,10,12,15,18,28H,4,6,8-9H2,1H3,(H,29,37)(H,30,36)(H3,26,31,33)(H3,27,32,34)/p+2/t10?,12-,15?,18-/m1/s1
InChIKeyNKMPFDSCXIFLTB-XIKGNBKQSA-P
XLogP-1.30
TPSA186.89 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.37
LogP ≤ 5-1.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide (CID 171119913) is N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide is Cn1c(Br)ccc1C(=O)NCC1Cc2[nH]c(N)[nH+]c2[C@@H](C2C[NH+]=C(N)N2)[C@@H]1CNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide?
The InChIKey is NKMPFDSCXIFLTB-XIKGNBKQSA-P. The full InChI is InChI=1S/C23H28Br2N10O2/c1-35-16(2-3-17(35)25)21(37)29-6-10-4-13-19(34-23(27)32-13)18(15-9-31-22(26)33-15)12(10)8-30-20(36)14-5-11(24)7-28-14/h2-3,5,7,10,12,15,18,28H,4,6,8-9H2,1H3,(H,29,37)(H,30,36)(H3,26,31,33)(H3,27,32,34)/p+2/t10?,12-,15?,18-/m1/s1.
What are the key properties of N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide?
N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide has a molecular weight of 638.37 g/mol, XLogP of -1.30, 7 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S,6R,7R)-2-amino-7-(2-amino-4,5-dihydro-1H-imidazol-3-ium-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-1-ium-5-yl]methyl]-5-bromo-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 171119913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).