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

C22H27BrCl2N10O2 — CID 44584044

IUPACN-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCl.Cl.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
InChIInChI=1S/C22H25BrN10O2.2ClH/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);2*1H/t11-,12-,17-,18-;;/m1../s1
InChIKeyKFAZHVDFPNXCNB-WUYIMCQSSA-N
MW614.34 g/mol
LogP2.53
Rot. Bonds8

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

N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride (PubChem CID 44584044) has the molecular formula C22H27BrCl2N10O2 and a molecular weight of 614.34 g/mol. Its IUPAC name is N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride
PubChem CID44584044
Molecular FormulaC22H27BrCl2N10O2
Molecular Weight614.34 g/mol
Exact Mass612.09
IUPAC NameN-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCl.Cl.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
InChIInChI=1S/C22H25BrN10O2.2ClH/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);2*1H/t11-,12-,17-,18-;;/m1../s1
InChIKeyKFAZHVDFPNXCNB-WUYIMCQSSA-N
XLogP2.53
TPSA199.18 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.34
LogP ≤ 52.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride (CID 44584044) is N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride is Cl.Cl.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-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride?
The InChIKey is KFAZHVDFPNXCNB-WUYIMCQSSA-N. The full InChI is InChI=1S/C22H25BrN10O2.2ClH/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);2*1H/t11-,12-,17-,18-;;/m1../s1.
What are the key properties of N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride?
N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride has a molecular weight of 614.34 g/mol, XLogP of 2.53, 8 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 44584044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).