N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide

C22H25BrN10O2 — CID 127046820

About N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide

N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 127046820) has the molecular formula C22H25BrN10O2 and a molecular weight of 541.41 g/mol. Its IUPAC name is N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
• PubChem CID: 127046820
• Molecular Formula: C22H25BrN10O2
• Molecular Weight: 541.41 g/mol
• Exact Mass: 540.13
• IUPAC Name: N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
• SMILES: Nc1ncc([C@@H]2[C@@H](CNC(=O)c3ccc[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2c2cnc(N)[nH]2)[nH]1
• InChI: InChI=1S/C22H25BrN10O2/c23-10-4-14(27-5-10)20(35)29-7-12-11(6-28-19(34)13-2-1-3-26-13)17(15-8-30-21(24)32-15)18(12)16-9-31-22(25)33-16/h1-5,8-9,11-12,17-18,26-27H,6-7H2,(H,28,34)(H,29,35)(H3,24,30,32)(H3,25,31,33)/t11-,12-,17-,18-/m0/s1
• InChIKey: OHXDZYOSEDUXGN-BMEPFDOTSA-N
• XLogP: 1.69
• TPSA: 199.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.41
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 127046820) is N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide is Nc1ncc([C@@H]2[C@@H](CNC(=O)c3ccc[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2c2cnc(N)[nH]2)[nH]1.

What is the InChIKey of N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?

The InChIKey is OHXDZYOSEDUXGN-BMEPFDOTSA-N. The full InChI is InChI=1S/C22H25BrN10O2/c23-10-4-14(27-5-10)20(35)29-7-12-11(6-28-19(34)13-2-1-3-26-13)17(15-8-30-21(24)32-15)18(12)16-9-31-22(25)33-16/h1-5,8-9,11-12,17-18,26-27H,6-7H2,(H,28,34)(H,29,35)(H3,24,30,32)(H3,25,31,33)/t11-,12-,17-,18-/m0/s1.

What are the key properties of N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?

N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 541.41 g/mol, XLogP of 1.69, 8 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 127046820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).