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

C22H24Br2N10O4 — CID 163114092

IUPACN-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNC1=NC([C@@H]2[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2C2N=C(N)NC2=O)C(=O)N1
InChIInChI=1S/C22H24Br2N10O4/c23-7-1-11(27-3-7)17(35)29-5-9-10(6-30-18(36)12-2-8(24)4-28-12)14(16-20(38)34-22(26)32-16)13(9)15-19(37)33-21(25)31-15/h1-4,9-10,13-16,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33,37)(H3,26,32,34,38)/t9-,10-,13+,14+,15?,16?/m0/s1
InChIKeyUQDRHQXKXFIKIB-UUTXFNBYSA-N
MW652.31 g/mol
LogP-0.87
Rot. Bonds8

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

N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 163114092) has the molecular formula C22H24Br2N10O4 and a molecular weight of 652.31 g/mol. Its IUPAC name is N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID163114092
Molecular FormulaC22H24Br2N10O4
Molecular Weight652.31 g/mol
Exact Mass650.03
IUPAC NameN-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNC1=NC([C@@H]2[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2C2N=C(N)NC2=O)C(=O)N1
InChIInChI=1S/C22H24Br2N10O4/c23-7-1-11(27-3-7)17(35)29-5-9-10(6-30-18(36)12-2-8(24)4-28-12)14(16-20(38)34-22(26)32-16)13(9)15-19(37)33-21(25)31-15/h1-4,9-10,13-16,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33,37)(H3,26,32,34,38)/t9-,10-,13+,14+,15?,16?/m0/s1
InChIKeyUQDRHQXKXFIKIB-UUTXFNBYSA-N
XLogP-0.87
TPSA224.74 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

N-[[2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 14840689
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
N-[(2-amino-6,8-dioxo-4,5,5a,8a-tetrahydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl)methyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 163121132
4-bromo-N-[(2-hydroxycyclohexyl)methyl]-1H-pyrrole-2-carboxamide
CID 64913420
N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 61249115
4-bromo-N-[(3-methylcyclopentyl)methyl]-1H-pyrrole-2-carboxamide
CID 107413497
N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 47191038
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 103800559
4-bromo-N-[[(3S)-oxolan-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 93318154
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 59766106
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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 163114092) is N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]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-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide is NC1=NC([C@@H]2[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2C2N=C(N)NC2=O)C(=O)N1.
What is the InChIKey of N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is UQDRHQXKXFIKIB-UUTXFNBYSA-N. The full InChI is InChI=1S/C22H24Br2N10O4/c23-7-1-11(27-3-7)17(35)29-5-9-10(6-30-18(36)12-2-8(24)4-28-12)14(16-20(38)34-22(26)32-16)13(9)15-19(37)33-21(25)31-15/h1-4,9-10,13-16,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33,37)(H3,26,32,34,38)/t9-,10-,13+,14+,15?,16?/m0/s1.
What are the key properties of N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide?
N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 652.31 g/mol, XLogP of -0.87, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-5-oxo-1,4-dihydroimidazol-4-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 163114092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).