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

C22H24Br2N10O2 — CID 11169518

IUPACN-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc([C@@H]2c3nc(N)[nH]c3CC(CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)[nH]1
InChIInChI=1S/C22H24Br2N10O2/c23-10-2-14(27-5-10)19(35)29-4-9-1-13-18(34-22(26)32-13)17(16-8-31-21(25)33-16)12(9)7-30-20(36)15-3-11(24)6-28-15/h2-3,5-6,8-9,12,17,27-28H,1,4,7H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t9?,12-,17-/m1/s1
InChIKeyDMMLTRAQSJWUHT-ZNGJCICASA-N
MW620.31 g/mol
LogP2.26
Rot. Bonds7

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

N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 11169518) has the molecular formula C22H24Br2N10O2 and a molecular weight of 620.31 g/mol. Its IUPAC name is N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID11169518
Molecular FormulaC22H24Br2N10O2
Molecular Weight620.31 g/mol
Exact Mass618.05
IUPAC NameN-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc([C@@H]2c3nc(N)[nH]c3CC(CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)[nH]1
InChIInChI=1S/C22H24Br2N10O2/c23-10-2-14(27-5-10)19(35)29-4-9-1-13-18(34-22(26)32-13)17(16-8-31-21(25)33-16)12(9)7-30-20(36)15-3-11(24)6-28-15/h2-3,5-6,8-9,12,17,27-28H,1,4,7H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t9?,12-,17-/m1/s1
InChIKeyDMMLTRAQSJWUHT-ZNGJCICASA-N
XLogP2.26
TPSA199.18 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.31
LogP ≤ 52.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-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-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 11169518) is N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-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[nH]2)[nH]1.
What is the InChIKey of N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is DMMLTRAQSJWUHT-ZNGJCICASA-N. The full InChI is InChI=1S/C22H24Br2N10O2/c23-10-2-14(27-5-10)19(35)29-4-9-1-13-18(34-22(26)32-13)17(16-8-31-21(25)33-16)12(9)7-30-20(36)15-3-11(24)6-28-15/h2-3,5-6,8-9,12,17,27-28H,1,4,7H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t9?,12-,17-/m1/s1.
What are the key properties of N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
N-[[(5S,6R,7R)-2-amino-7-(2-amino-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 620.31 g/mol, XLogP of 2.26, 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-1H-imidazol-5-yl)-6-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11169518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).