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

C22H22Br4N10O2 — CID 44584345

IUPACN-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc([C@@H]2c3nc(N)[nH]c3CC(CNC(=O)c3[nH]cc(Br)c3Br)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIInChI=1S/C22H22Br4N10O2/c23-9-2-12(33-18(9)26)19(37)31-4-8-7(3-30-20(38)17-15(25)10(24)5-29-17)1-11-16(36-22(28)34-11)14(8)13-6-32-21(27)35-13/h2,5-8,14,29,33H,1,3-4H2,(H,30,38)(H,31,37)(H3,27,32,35)(H3,28,34,36)/t7?,8-,14-/m1/s1
InChIKeyGJJKGKKNMPQKHM-IXDXIGMJSA-N
MW778.10 g/mol
LogP3.78
Rot. Bonds7

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

N-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-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 44584345) has the molecular formula C22H22Br4N10O2 and a molecular weight of 778.10 g/mol. Its IUPAC name is N-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-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 NameN-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID44584345
Molecular FormulaC22H22Br4N10O2
Molecular Weight778.10 g/mol
Exact Mass773.87
IUPAC NameN-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc([C@@H]2c3nc(N)[nH]c3CC(CNC(=O)c3[nH]cc(Br)c3Br)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIInChI=1S/C22H22Br4N10O2/c23-9-2-12(33-18(9)26)19(37)31-4-8-7(3-30-20(38)17-15(25)10(24)5-29-17)1-11-16(36-22(28)34-11)14(8)13-6-32-21(27)35-13/h2,5-8,14,29,33H,1,3-4H2,(H,30,38)(H,31,37)(H3,27,32,35)(H3,28,34,36)/t7?,8-,14-/m1/s1
InChIKeyGJJKGKKNMPQKHM-IXDXIGMJSA-N
XLogP3.78
TPSA199.18 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.10
LogP ≤ 53.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-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-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 44584345) is N-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-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-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-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-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-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)c3[nH]cc(Br)c3Br)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1.
What is the InChIKey of N-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-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 GJJKGKKNMPQKHM-IXDXIGMJSA-N. The full InChI is InChI=1S/C22H22Br4N10O2/c23-9-2-12(33-18(9)26)19(37)31-4-8-7(3-30-20(38)17-15(25)10(24)5-29-17)1-11-16(36-22(28)34-11)14(8)13-6-32-21(27)35-13/h2,5-8,14,29,33H,1,3-4H2,(H,30,38)(H,31,37)(H3,27,32,35)(H3,28,34,36)/t7?,8-,14-/m1/s1.
What are the key properties of N-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-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 778.10 g/mol, XLogP of 3.78, 7 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5R,6S)-2-amino-4-(2-amino-1H-imidazol-5-yl)-6-[[(3,4-dibromo-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 44584345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).