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

C22H23Br3N10O2 — CID 163007058

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

N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 163007058) has the molecular formula C22H23Br3N10O2 and a molecular weight of 699.21 g/mol. Its IUPAC name is N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
• PubChem CID: 163007058
• Molecular Formula: C22H23Br3N10O2
• Molecular Weight: 699.21 g/mol
• Exact Mass: 695.96
• IUPAC Name: N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
• SMILES: Nc1ncc([C@H]2c3nc(N)[nH]c3CC(CNC(=O)c3cc(Br)c[nH]3)[C@@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
• InChI: InChI=1S/C22H23Br3N10O2/c23-9-2-13(28-5-9)19(36)29-4-8-1-12-17(35-22(27)33-12)16(15-7-31-21(26)34-15)10(8)6-30-20(37)14-3-11(24)18(25)32-14/h2-3,5,7-8,10,16,28,32H,1,4,6H2,(H,29,36)(H,30,37)(H3,26,31,34)(H3,27,33,35)/t8?,10-,16-/m0/s1
• InChIKey: ZPPBXYMLLGMARQ-JDHFEFIFSA-N
• XLogP: 3.02
• TPSA: 199.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.21
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 163007058) is N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is Nc1ncc([C@H]2c3nc(N)[nH]c3CC(CNC(=O)c3cc(Br)c[nH]3)[C@@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1.

What is the InChIKey of N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?

The InChIKey is ZPPBXYMLLGMARQ-JDHFEFIFSA-N. The full InChI is InChI=1S/C22H23Br3N10O2/c23-9-2-13(28-5-9)19(36)29-4-8-1-12-17(35-22(27)33-12)16(15-7-31-21(26)34-15)10(8)6-30-20(37)14-3-11(24)18(25)32-14/h2-3,5,7-8,10,16,28,32H,1,4,6H2,(H,29,36)(H,30,37)(H3,26,31,34)(H3,27,33,35)/t8?,10-,16-/m0/s1.

What are the key properties of N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?

N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 699.21 g/mol, XLogP of 3.02, 7 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S,5S,6R)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 163007058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).