Sceptrin

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Basic information

CAS: 79638-16-7
Standard SMILES: Nc1ncc([C@H]2[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H]2c2cnc(N)[nH]2)[nH]1
InChIKey: YPZNLFZLPZWWAD-GWIYSAMLSA-N
Molecular formula: C22H24Br2N10O2
Average molar mass: 620.3 g/mol
Monoisotopic mass: 618.04505

Overview

Sceptrin is a secondary carboxamide and a member of pyrroles.

Names & identifiers

Preferred name: Sceptrin
IUPAC: N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide

Names & synonyms

SceptrinDTXSID00276460N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamideN-(((1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-(((4-bromo-1H-pyrrole-2-carbonyl)amino)methyl)cyclobutyl)methyl)-4-bromo-1H-pyrrole-2-carboxamideRefChem:380011DTXCID7022774279703-25-679638-16-7CHEBI:80954SceptrineSceptrin baseCHEMBL307456

Show more names

K5NTW7L834BDBM50611419C17166Q154247681H-Pyrrole-2-carboxamide, N,N'-[[(1R,2R,3S,4S)-3,4-bis(2-amino-1H-imidazol-4-yl)-1,2-cyclobutanediyl]bis(methylene)]bis[4-bromo-1H-Pyrrole-2-carboxamide, N,N'-[[3,4-bis(2-amino-1H-imidazol-4-yl)-1,2-cyclobutanediyl]bis(methylene)]bis[4-bromo-, [1R-(1alpha,2beta,3alpha,4beta)]-N,N'-[[(1R,2R,3S,4S)-3,4-Bis(2-amino-1H-imidazol-4-yl)-1,2-cyclobutanediyl]bis(methylene)]bis[4-bromo-1H-pyrrole-2-carboxamide]N,N'-{[(1R,2R,3S,4S)-3,4-Bis(2-amino-1H-imidazol-5-yl)cyclobutane-1,2-diyl]bis(methylene)}bis(4-bromo-1H-pyrrole-2-carboxamide)

Database identifiers

CAS: 79638-16-7
PubChem CID

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 199 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 36
Formal charge: 0
Complexity: 747

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Compound notes

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